(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide

C24H25F4N3O — CID 71245434

IUPAC(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide
SMILESCC(C)(F)C[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F4N3O/c1-22(2,25)14-19(31-23(15-29)12-13-23)21(32)30-20(24(26,27)28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-20,31H,12-14H2,1-2H3,(H,30,32)/t19-,20-/m0/s1
InChIKeyRNEHXADUZJMNIX-PMACEKPBSA-N
MW447.48 g/mol
LogP5.23
Rot. Bonds8

About (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide

(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide (PubChem CID 71245434) has the molecular formula C24H25F4N3O and a molecular weight of 447.48 g/mol. Its IUPAC name is (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide
PubChem CID71245434
Molecular FormulaC24H25F4N3O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide
SMILESCC(C)(F)C[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F4N3O/c1-22(2,25)14-19(31-23(15-29)12-13-23)21(32)30-20(24(26,27)28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-20,31H,12-14H2,1-2H3,(H,30,32)/t19-,20-/m0/s1
InChIKeyRNEHXADUZJMNIX-PMACEKPBSA-N
XLogP5.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]-2-[(1-cyanocyclopropyl)amino]-4-methylpentanamide
CID 71245373
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]phenyl]ethyl]amino]pentanamide
CID 11577510
(2S)-2-[(1-cyanocyclopropyl)amino]-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(6-methyl-3-pyridinyl)phenyl]ethyl]pentanamide
CID 67298726
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
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 59767796
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-(114C)methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 132527240
(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11398597
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[4-(3-cyclopropylphenyl)phenyl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide
CID 90185641
(2S)-2-[[(1S)-1-[4-[4-[1-(2-amino-2-oxoethyl)cyclopropyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
CID 11341771
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]phenyl]-N-cyclopropylcyclobutane-1-carboxamide
CID 11410658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide?
The IUPAC name of (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide (CID 71245434) is (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide?
The canonical SMILES for (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide is CC(C)(F)C[C@H](NC1(C#N)CC1)C(=O)N[C@@H](c1ccc(-c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide?
The InChIKey is RNEHXADUZJMNIX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25F4N3O/c1-22(2,25)14-19(31-23(15-29)12-13-23)21(32)30-20(24(26,27)28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,19-20,31H,12-14H2,1-2H3,(H,30,32)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide?
(2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide has a molecular weight of 447.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-N-[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]pentanamide is sourced from PubChem (CID 71245434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).