N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide

C30H26F4N4O3S — CID 68777439

IUPACN-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide
SMILESCS(=O)(=O)c1ccc(-c2ccc([C@H](NC(C(=O)N[C@H](C#N)Cc3ccc(C#N)cc3F)C3CC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F4N4O3S/c1-42(40,41)25-12-10-20(11-13-25)19-4-8-22(9-5-19)28(30(32,33)34)38-27(21-6-7-21)29(39)37-24(17-36)15-23-3-2-18(16-35)14-26(23)31/h2-5,8-14,21,24,27-28,38H,6-7,15H2,1H3,(H,37,39)/t24-,27?,28-/m0/s1
InChIKeyVEBDXUIISHZURS-VVENGHIQSA-N
MW598.62 g/mol
LogP4.99
Rot. Bonds10

About N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide

N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide (PubChem CID 68777439) has the molecular formula C30H26F4N4O3S and a molecular weight of 598.62 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide
PubChem CID68777439
Molecular FormulaC30H26F4N4O3S
Molecular Weight598.62 g/mol
Exact Mass598.17
IUPAC NameN-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide
SMILESCS(=O)(=O)c1ccc(-c2ccc([C@H](NC(C(=O)N[C@H](C#N)Cc3ccc(C#N)cc3F)C3CC3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H26F4N4O3S/c1-42(40,41)25-12-10-20(11-13-25)19-4-8-22(9-5-19)28(30(32,33)34)38-27(21-6-7-21)29(39)37-24(17-36)15-23-3-2-18(16-35)14-26(23)31/h2-5,8-14,21,24,27-28,38H,6-7,15H2,1H3,(H,37,39)/t24-,27?,28-/m0/s1
InChIKeyVEBDXUIISHZURS-VVENGHIQSA-N
XLogP4.99
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-(2-chloro-4-cyanophenyl)-1-cyanoethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633518
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42634755
N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 87571259
(2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]ethyl]amino]pentanamide
CID 42634945
4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
CID 68779818
(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633881
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252937
(2S)-N-[1-cyano-2-(4-cyano-2,6-difluorophenyl)ethyl]-2-[[(1S)-1-[4-[4-(2,2-difluoro-2-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 87455767
(2S)-N-[(1S)-1-cyano-2-(4-pyridin-3-ylphenyl)ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633878
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 138700488
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
(2S)-N-(cyanomethyl)-5,5,5-trifluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 59715492

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide?
The IUPAC name of N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide (CID 68777439) is N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide is CS(=O)(=O)c1ccc(-c2ccc([C@H](NC(C(=O)N[C@H](C#N)Cc3ccc(C#N)cc3F)C3CC3)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide?
The InChIKey is VEBDXUIISHZURS-VVENGHIQSA-N. The full InChI is InChI=1S/C30H26F4N4O3S/c1-42(40,41)25-12-10-20(11-13-25)19-4-8-22(9-5-19)28(30(32,33)34)38-27(21-6-7-21)29(39)37-24(17-36)15-23-3-2-18(16-35)14-26(23)31/h2-5,8-14,21,24,27-28,38H,6-7,15H2,1H3,(H,37,39)/t24-,27?,28-/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide?
N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide has a molecular weight of 598.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-2-cyclopropyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 68777439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).