(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide

C32H36ClN3O2 — CID 126669759

IUPAC(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3C)C2c2ccc(NC3CCCC3)cc2)cc1Cl
InChIInChI=1S/C32H36ClN3O2/c1-21-8-3-6-11-27(21)32(38)36-19-7-12-28(31(37)35-26-16-13-22(2)29(33)20-26)30(36)23-14-17-25(18-15-23)34-24-9-4-5-10-24/h3,6,8,11,13-18,20,24,28,30,34H,4-5,7,9-10,12,19H2,1-2H3,(H,35,37)/t28-,30?/m0/s1
InChIKeyOPSNJGNTYCBZBL-MBCWZBCWSA-N
MW530.11 g/mol
LogP7.54
Rot. Bonds6

About (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 126669759) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
PubChem CID126669759
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC Name(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3C)C2c2ccc(NC3CCCC3)cc2)cc1Cl
InChIInChI=1S/C32H36ClN3O2/c1-21-8-3-6-11-27(21)32(38)36-19-7-12-28(31(37)35-26-16-13-22(2)29(33)20-26)30(36)23-14-17-25(18-15-23)34-24-9-4-5-10-24/h3,6,8,11,13-18,20,24,28,30,34H,4-5,7,9-10,12,19H2,1-2H3,(H,35,37)/t28-,30?/m0/s1
InChIKeyOPSNJGNTYCBZBL-MBCWZBCWSA-N
XLogP7.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide
CID 139317546
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 129074370
(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 118087061
(2R,3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]piperidine-3-carboxamide
CID 146520006
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
CID 162470698
(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 121381991
4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid
CID 161475848

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide (CID 126669759) is (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccccc3C)C2c2ccc(NC3CCCC3)cc2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is OPSNJGNTYCBZBL-MBCWZBCWSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-21-8-3-6-11-27(21)32(38)36-19-7-12-28(31(37)35-26-16-13-22(2)29(33)20-26)30(36)23-14-17-25(18-15-23)34-24-9-4-5-10-24/h3,6,8,11,13-18,20,24,28,30,34H,4-5,7,9-10,12,19H2,1-2H3,(H,35,37)/t28-,30?/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 530.11 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 126669759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).