N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide

C32H31ClF5N3O2 — CID 162470698

IUPACN-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(C(F)(F)F)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1Cl
InChIInChI=1S/C32H31ClF5N3O2/c1-18-9-12-23(16-25(18)33)40-30(42)24-15-20(32(36,37)38)17-41(31(43)28-26(34)7-4-8-27(28)35)29(24)19-10-13-22(14-11-19)39-21-5-2-3-6-21/h4,7-14,16,20-21,24,29,39H,2-3,5-6,15,17H2,1H3,(H,40,42)
InChIKeyNEXJJCLVCXVLOR-UHFFFAOYSA-N
MW620.06 g/mol
LogP8.30
Rot. Bonds6

About N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide

N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 162470698) has the molecular formula C32H31ClF5N3O2 and a molecular weight of 620.06 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID162470698
Molecular FormulaC32H31ClF5N3O2
Molecular Weight620.06 g/mol
Exact Mass619.20
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(C(F)(F)F)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1Cl
InChIInChI=1S/C32H31ClF5N3O2/c1-18-9-12-23(16-25(18)33)40-30(42)24-15-20(32(36,37)38)17-41(31(43)28-26(34)7-4-8-27(28)35)29(24)19-10-13-22(14-11-19)39-21-5-2-3-6-21/h4,7-14,16,20-21,24,29,39H,2-3,5-6,15,17H2,1H3,(H,40,42)
InChIKeyNEXJJCLVCXVLOR-UHFFFAOYSA-N
XLogP8.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.06
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907619
(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907751
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
CID 163746816
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(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)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138609002
(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide (CID 162470698) is N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)C2CC(C(F)(F)F)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is NEXJJCLVCXVLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF5N3O2/c1-18-9-12-23(16-25(18)33)40-30(42)24-15-20(32(36,37)38)17-41(31(43)28-26(34)7-4-8-27(28)35)29(24)19-10-13-22(14-11-19)39-21-5-2-3-6-21/h4,7-14,16,20-21,24,29,39H,2-3,5-6,15,17H2,1H3,(H,40,42).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 620.06 g/mol, XLogP of 8.30, 6 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-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 162470698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).