N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide

C34H40ClN3O — CID 139317546

IUPACN-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide
SMILESC/C=C(/c1ccccc1C)N1CCCC(C(=O)Nc2ccc(C)c(Cl)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C34H40ClN3O/c1-4-32(29-13-8-5-10-23(29)2)38-21-9-14-30(34(39)37-28-18-15-24(3)31(35)22-28)33(38)25-16-19-27(20-17-25)36-26-11-6-7-12-26/h4-5,8,10,13,15-20,22,26,30,33,36H,6-7,9,11-12,14,21H2,1-3H3,(H,37,39)/b32-4-
InChIKeyCJJORBOZLXXNNS-PCXLXRRESA-N
MW542.17 g/mol
LogP8.76
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide

N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide (PubChem CID 139317546) has the molecular formula C34H40ClN3O and a molecular weight of 542.17 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide
PubChem CID139317546
Molecular FormulaC34H40ClN3O
Molecular Weight542.17 g/mol
Exact Mass541.29
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide
SMILESC/C=C(/c1ccccc1C)N1CCCC(C(=O)Nc2ccc(C)c(Cl)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C34H40ClN3O/c1-4-32(29-13-8-5-10-23(29)2)38-21-9-14-30(34(39)37-28-18-15-24(3)31(35)22-28)33(38)25-16-19-27(20-17-25)36-26-11-6-7-12-26/h4-5,8,10,13,15-20,22,26,30,33,36H,6-7,9,11-12,14,21H2,1-3H3,(H,37,39)/b32-4-
InChIKeyCJJORBOZLXXNNS-PCXLXRRESA-N
XLogP8.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.17
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 126669759
(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]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 118087061
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(3S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 129074370
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]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(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
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide (CID 139317546) is N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide is C/C=C(/c1ccccc1C)N1CCCC(C(=O)Nc2ccc(C)c(Cl)c2)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide?
The InChIKey is CJJORBOZLXXNNS-PCXLXRRESA-N. The full InChI is InChI=1S/C34H40ClN3O/c1-4-32(29-13-8-5-10-23(29)2)38-21-9-14-30(34(39)37-28-18-15-24(3)31(35)22-28)33(38)25-16-19-27(20-17-25)36-26-11-6-7-12-26/h4-5,8,10,13,15-20,22,26,30,33,36H,6-7,9,11-12,14,21H2,1-3H3,(H,37,39)/b32-4-.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide?
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide has a molecular weight of 542.17 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-[(Z)-1-(2-methylphenyl)prop-1-enyl]piperidine-3-carboxamide is sourced from PubChem (CID 139317546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).