Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)-

Base Information

Chemical Name:Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)-
CAS No.:603139-12-4
Molecular Formula:
Molecular Weight:
Hs Code.:
UNII:29250PP3ON
Nikkaji Number:J2.747.365B
Wikidata:Q27078443
Pharos Ligand ID:Y5UB7UZ87JY1
ChEMBL ID:CHEMBL437501

Synonyms:L-873724

Suppliers and Price of Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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Total 4 raw suppliers

Chemical Property of Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)-

Chemical Property:

XLogP3:4.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:9
Exact Mass:481.16469736
Heavy Atom Count:33
Complexity:785

Purity/Quality:: 98%min ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)CC(C(=O)NCC#N)NC(C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(F)(F)F
Isomeric SMILES:CC(C)C[C@@H](C(=O)NCC#N)N[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(F)(F)F

Technology Process of Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)-

There total 13 articles about Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)ethyl)amino)-, (2S)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 79.0%

: 603142-83-2
(S)-4-methyl-2-(((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)pentanoic acid

: 6011-14-9
2-aminoacetonitrile hydrochloride

: 603139-12-4
(2S)-4-methyl-2-[(1S)-2,2,2-trifluoro-1-(4'-methanesulfonyl-biphenyl-4-yl)ethylamino]-pentanoic acid cyanomethyl-amide

Guidance literature:: With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 0 ℃; for 1h;
DOI:10.1021/jo052430j

Reference yield:

: 896743-06-9
(S)-3-methyl-1-triethylsilanyloxymethyl-butylamine

: 603139-12-4
(2S)-4-methyl-2-[(1S)-2,2,2-trifluoro-1-(4'-methanesulfonyl-biphenyl-4-yl)ethylamino]-pentanoic acid cyanomethyl-amide

Guidance literature:: Multi-step reaction with 7 steps

1.1: 80 percent / DMAP*HCl / toluene / Heating

2.1: n-BuLi / tetrahydrofuran; hexane / 0.25 h / -74 °C

2.2: 91 percent / tetrahydrofuran; hexane / 1 h / -75 °C

3.1: 88 percent / trifluoroacetic acid / tetrahydrofuran; H₂O / 1 h / 10 - 25 °C

4.1: 78 percent / Na₂CO₃; PPh₃ / Pd(OAc)2 / propan-1-ol; H₂O / 2.5 h / 89 °C

5.1: 94 percent / Bu₄NHSO₄; Na₂WO₄*2H₂O; H₂O₂ / toluene; H₂O / 4 h / 23 - 30.8 °C

6.1: H₅IO₆; CrO₃ / acetonitrile; H₂O / 0 - 5 °C

7.1: 79 percent / HATU; Et₃N / dimethylformamide / 1 h / 0 °C

With chromium(VI) oxide; sodium tungstate; n-butyllithium; dihydrogen peroxide; tetra(n-butyl)ammonium hydrogensulfate; 4-(dimethylamino)pyridine hydrochloride; sodium carbonate; periodic acid; triethylamine; triphenylphosphine; trifluoroacetic acid; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; palladium diacetate; In tetrahydrofuran; propan-1-ol; hexane; water; N,N-dimethyl-formamide; toluene; acetonitrile; 4.1: Suzuki cross-coupling;
DOI:10.1021/jo052430j

Reference yield:

: 896743-07-0
((S)-3-methyl-1-triethylsilanyloxymethyl-butyl)-[2,2,2-trifluoro-eth-(E)-ylidene]amine

: 603139-12-4
(2S)-4-methyl-2-[(1S)-2,2,2-trifluoro-1-(4'-methanesulfonyl-biphenyl-4-yl)ethylamino]-pentanoic acid cyanomethyl-amide

Guidance literature:: Multi-step reaction with 6 steps

1.1: n-BuLi / tetrahydrofuran; hexane / 0.25 h / -74 °C

1.2: 91 percent / tetrahydrofuran; hexane / 1 h / -75 °C

2.1: 88 percent / trifluoroacetic acid / tetrahydrofuran; H₂O / 1 h / 10 - 25 °C

3.1: 78 percent / Na₂CO₃; PPh₃ / Pd(OAc)2 / propan-1-ol; H₂O / 2.5 h / 89 °C

4.1: 94 percent / Bu₄NHSO₄; Na₂WO₄*2H₂O; H₂O₂ / toluene; H₂O / 4 h / 23 - 30.8 °C

5.1: H₅IO₆; CrO₃ / acetonitrile; H₂O / 0 - 5 °C

6.1: 79 percent / HATU; Et₃N / dimethylformamide / 1 h / 0 °C

With chromium(VI) oxide; sodium tungstate; n-butyllithium; dihydrogen peroxide; tetra(n-butyl)ammonium hydrogensulfate; sodium carbonate; periodic acid; triethylamine; triphenylphosphine; trifluoroacetic acid; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; palladium diacetate; In tetrahydrofuran; propan-1-ol; hexane; water; N,N-dimethyl-formamide; toluene; acetonitrile; 3.1: Suzuki cross-coupling;
DOI:10.1021/jo052430j