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| CAS No.: | 915087-33-1 |
|---|---|
| Name: | MDV-3100 |
| Article Data: | 38 |
| Molecular Structure: | |
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| Formula: | C21H16F4N4O2S |
| Molecular Weight: | 464.443 |
| Synonyms: | MDV 3100 |
| EINECS: | 805-022-1 |
| Density: | 1.49g/cm3 |
| PSA: | 108.53000 |
| LogP: | 4.51338 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 95789-13-21,3,7-trimethylpurine-2,6-dione
- 956104-42-02-Bromo-5-nitro-3-(trifluoromethyl)pyridine
- 945683-37-41-butyl-2,3-dimethylimidazolium octanesulfate
- 946052-36-41-Butyl-3-methylpyridinium methanesulfonate
- 942196-38-51-Hexyl-3-methylpyridinium hexafluorophosphat
- 916730-40-0N-Hexyl-3-methylpyridinium bromide
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 80℃; for 4h; Concentration; Temperature; Edman Degradation; | 90.9% |
| In Isopropyl acetate at 75 - 85℃; for 8h; | 557 g |
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| In Isopropyl acetate; dimethyl sulfoxide at 85℃; for 16h; | 90.3% |
- 749927-69-3
4-bromo-2-fluoro-N-methylbenzanamide
- 143782-28-9
2-(trifluoromethyl)-4-(4,4-dimethyl 5-oxo-2-thioimidazolin-1-yl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| With copper(l) iodide; 2-acetylcyclohexanone; potassium carbonate In N,N-dimethyl-formamide at 110℃; for 22h; Inert atmosphere; | 88.7% |
| Stage #1: 2-(trifluoromethyl)-4-(4,4-dimethyl 5-oxo-2-thioimidazolin-1-yl)benzonitrile With sodium hydride In N,N-dimethyl-formamide at 0 - 5℃; for 0.5h; Stage #2: 4-bromo-2-fluoro-N-methylbenzanamide In N,N-dimethyl-formamide at 0 - 20℃; for 5h; | 87.3% |
- 1289942-66-0
2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methyl propanoic acid
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| Stage #1: 2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methyl propanoic acid With triethylamine In dichloromethane; toluene at 30℃; for 0.166667h; Stage #2: 4-isothiocyanato 2-(trifluoromethyl)benzonitrile In toluene at 50 - 60℃; for 4h; Temperature; Solvent; | 88.5% |
| With N-ethyl-N,N-diisopropylamine; phenol at 60℃; for 4h; Reagent/catalyst; | 77% |
| Stage #1: 4-isothiocyanato 2-(trifluoromethyl)benzonitrile With triethylamine In chloroform at 20℃; for 0.25h; Reflux; Inert atmosphere; Stage #2: 2-((3-fluoro-4-(methylcarbamoyl)phenyl)amino)-2-methyl propanoic acid In chloroform for 6h; Reagent/catalyst; Reflux; | 76.92% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran; water at -13℃; for 5h; | 88.18% |
| In toluene at 50℃; for 0.5h; Solvent; Temperature; | 86% |
| In tetrahydrofuran; water at -11 - -7℃; for 22.6667h; Temperature; Large scale; | 83.6% |
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| In Isopropyl acetate; dimethyl sulfoxide at 80℃; for 6h; Temperature; | 88% |
| With Isopropyl acetate In dimethyl sulfoxide at 90 - 95℃; | 0.2 g |
| In Isopropyl acetate; dimethyl sulfoxide at 90 - 95℃; | 0.2 g |
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| In Isopropyl acetate; dimethyl sulfoxide at 85℃; for 6h; Temperature; | 88% |
| In dimethyl sulfoxide at 84℃; for 4h; Edman Degradation; | 86% |
| With copper(l) iodide; potassium carbonate In dimethyl sulfoxide at 80℃; Bucherer-Bergs Reaction; Inert atmosphere; | 309 g |
- 1332524-01-2
2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropanoic acid methyl ester
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| In Isopropyl acetate; dimethyl sulfoxide at 70℃; for 6h; Temperature; | 85% |
| In Isopropyl acetate; dimethyl sulfoxide at 83 - 84℃; for 17.5h; | 82% |
| In Isopropyl acetate; dimethyl sulfoxide at 55 - 85℃; Inert atmosphere; | 80.2% |
- 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile
- 915087-33-1
enzalutamide
| Conditions | Yield |
|---|---|
| Edman Degradation; | 85% |
| Conditions | Yield |
|---|---|
| In Isopropyl acetate; dimethyl sulfoxide at 80 - 85℃; | 83% |
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Specification
The Benzamide,4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-, with CAS registry number 915087-33-1, has the systematic name of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluoro-N-methylbenzamide. And the chemical formula of this chemical is C21H16F4N4O2S.
Physical properties of Benzamide,4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidazolidinyl]-2-fluoro-N-methyl-: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.35; (6)ACD/BCF (pH 7.4): 24.35; (7)ACD/KOC (pH 5.5): 342.03; (8)ACD/KOC (pH 7.4): 342.03; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 99.74 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 110.26 cm3; (15)Molar Volume: 310 cm3; (16)Polarizability: 43.71×10-24cm3; (17)Surface Tension: 64.2 dyne/cm; (18)Density: 1.49 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c3cc(N2C(=O)C(N(c1cc(F)c(C(=O)NC)cc1)C2=S)(C)C)ccc3C#N
(2)InChI: InChI=1/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
(3)InChIKey: WXCXUHSOUPDCQV-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
(5)Std. InChIKey: WXCXUHSOUPDCQV-UHFFFAOYSA-N