(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide

C34H32F4N4O — CID 42634754

IUPAC(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C34H32F4N4O/c1-33(2,35)21-30(32(43)41-29(22-39)20-23-6-4-3-5-7-23)42-31(34(36,37)38)28-14-12-25(13-15-28)24-8-10-26(11-9-24)27-16-18-40-19-17-27/h3-19,29-31,42H,20-21H2,1-2H3,(H,41,43)/t29-,30-,31-/m0/s1
InChIKeyBTPGQECHVMXBDU-CHQNGUEUSA-N
MW588.65 g/mol
LogP7.37
Rot. Bonds11

About (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide (PubChem CID 42634754) has the molecular formula C34H32F4N4O and a molecular weight of 588.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
PubChem CID42634754
Molecular FormulaC34H32F4N4O
Molecular Weight588.65 g/mol
Exact Mass588.25
IUPAC Name(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1
InChIInChI=1S/C34H32F4N4O/c1-33(2,35)21-30(32(43)41-29(22-39)20-23-6-4-3-5-7-23)42-31(34(36,37)38)28-14-12-25(13-15-28)24-8-10-26(11-9-24)27-16-18-40-19-17-27/h3-19,29-31,42H,20-21H2,1-2H3,(H,41,43)/t29-,30-,31-/m0/s1
InChIKeyBTPGQECHVMXBDU-CHQNGUEUSA-N
XLogP7.37
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide with MolForge

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Related Compounds

UR-12460
CID 9889404
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(quinolin-6-yl)phenyl)ethylamino)pentanamide
CID 46231379
1-(6-(4-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fluoro-4-methyl-1-oxopentan-2-ylamino)-2,2,2-trifluoroethyl)phenyl)pyridin-3-yl)cyclopropanecarboxamide
CID 46231381
Cathepsin Inhibitor, Column 2 Row 2
CID 71463526
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-3-(4-phenylphenyl)butanamide
CID 57401143
N-{2-[4-(Cyano-pyridin-4-yl-methyl)-piperazin-1-yl]-2-oxo-ethyl}-2,2-diphenyl-acetamide
CID 9981360
2-[4-(Cyano-pyridin-3-yl-methyl)-piperazin-1-yl]-N-(3,3-diphenyl-propyl)-acetamide; hydrate
CID 9981367
{4-[3-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-pyridin-4-yl-acetonitrile; hydrate; diethylether
CID 10026204
{4-[2-(Benzhydryl-amino)-acetyl]-piperazin-1-yl}-(2-ethyl-pyridin-3-yl)-acetonitrile
CID 10072622
{4-[2-(Benzhydryl-amino)-propionyl]-piperazin-1-yl}-(2-methyl-pyridin-3-yl)-acetonitrile
CID 10072623

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide (CID 42634754) is (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(-c3ccncc3)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
The InChIKey is BTPGQECHVMXBDU-CHQNGUEUSA-N. The full InChI is InChI=1S/C34H32F4N4O/c1-33(2,35)21-30(32(43)41-29(22-39)20-23-6-4-3-5-7-23)42-31(34(36,37)38)28-14-12-25(13-15-28)24-8-10-26(11-9-24)27-16-18-40-19-17-27/h3-19,29-31,42H,20-21H2,1-2H3,(H,41,43)/t29-,30-,31-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide has a molecular weight of 588.65 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide is sourced from PubChem (CID 42634754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).