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

C31H28F6N4O2 — CID 87571259

IUPACN-[(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
SMILESCC(C)C(N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIInChI=1S/C31H28F6N4O2/c1-17(2)26(30(43)40-24(16-39)14-23-4-3-18(15-38)13-25(23)32)41-28(31(35,36)37)22-11-7-20(8-12-22)19-5-9-21(10-6-19)27(42)29(33)34/h3-13,17,24,26-29,41-42H,14H2,1-2H3,(H,40,43)/t24-,26?,27+,28-/m0/s1
InChIKeyDFQDPBLCCLZOCK-HUMURKDVSA-N
MW602.58 g/mol
LogP6.13
Rot. Bonds11

About 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

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 (PubChem CID 87571259) has the molecular formula C31H28F6N4O2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87571259
Molecular FormulaC31H28F6N4O2
Molecular Weight602.58 g/mol
Exact Mass602.21
IUPAC NameN-[(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
SMILESCC(C)C(N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F
InChIInChI=1S/C31H28F6N4O2/c1-17(2)26(30(43)40-24(16-39)14-23-4-3-18(15-38)13-25(23)32)41-28(31(35,36)37)22-11-7-20(8-12-22)19-5-9-21(10-6-19)27(42)29(33)34/h3-13,17,24,26-29,41-42H,14H2,1-2H3,(H,40,43)/t24-,26?,27+,28-/m0/s1
InChIKeyDFQDPBLCCLZOCK-HUMURKDVSA-N
XLogP6.13
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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-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
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
(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-(1-cyanocyclopropyl)-2-[[1-[4-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 73034400
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
N-[(1R,2S)-1-[4-(4-cyanophenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 142806634
N-[1-cyano-2-[4-(4-cyanophenyl)-2-fluorophenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754283
[(2S)-1-(4-cyano-2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 91510613
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
4,4-dichloro-N-(1-cyano-2-phenylethyl)-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide
CID 68779818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(N[C@@H](c1ccc(-c2ccc([C@@H](O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F.
What is the InChIKey of 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?
The InChIKey is DFQDPBLCCLZOCK-HUMURKDVSA-N. The full InChI is InChI=1S/C31H28F6N4O2/c1-17(2)26(30(43)40-24(16-39)14-23-4-3-18(15-38)13-25(23)32)41-28(31(35,36)37)22-11-7-20(8-12-22)19-5-9-21(10-6-19)27(42)29(33)34/h3-13,17,24,26-29,41-42H,14H2,1-2H3,(H,40,43)/t24-,26?,27+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.58 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87571259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).