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Basic Information

Molecular Structure:
CAS No.:	915087-33-1
Name:	MDV-3100
Article Data:	38

Formula:	C₂₁H₁₆F₄N₄O₂S
Molecular Weight:	464.443
Synonyms:	MDV 3100
EINECS:	805-022-1
Density:	1.49g/cm³
PSA:	108.53000
LogP:	4.51338

Synthetic route

: 2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropionate allyl

: 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile

: 915087-33-1
enzalutamide

Conditions

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

: 2-methoxyethyl 2-{[3-fluoro-4-(methylcarbamoyl)phenyl]amino}-2-methylpropanoate

: 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile

: 915087-33-1
enzalutamide

Conditions

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

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

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%

: 4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)-2-fluorobenzoic acid methyl ester

: 74-89-5
methylamine

: 915087-33-1
enzalutamide

Conditions

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%

: ethyl N-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylalaninate

: 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile

: 915087-33-1
enzalutamide

Conditions

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

: 2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropionate benzyl

: 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile

: 915087-33-1
enzalutamide

Conditions

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

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%

: 2-(3-fluoro-4-(methylcarbamoyl)phenylamino)-2-methylpropionate ethyloxirane

: 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile

: 915087-33-1
enzalutamide

Conditions

Conditions	Yield
Edman Degradation;	85%

: C20H23FN2O4

: 143782-23-4
4-isothiocyanato 2-(trifluoromethyl)benzonitrile

: 915087-33-1
enzalutamide

Conditions

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

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