(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

C38H47FN4O2 — CID 121381991

IUPAC(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCCC3)cc2)cc1N1CCCC1
InChIInChI=1S/C38H47FN4O2/c1-3-27-16-21-31(25-34(27)42-22-7-8-23-42)41-37(44)32-14-10-24-43(38(45)35-26(2)11-9-15-33(35)39)36(32)28-17-19-30(20-18-28)40-29-12-5-4-6-13-29/h9,11,15-21,25,29,32,36,40H,3-8,10,12-14,22-24H2,1-2H3,(H,41,44)
InChIKeyKUUQGZOSEUJJEE-UHFFFAOYSA-N
MW610.82 g/mol
LogP8.27
Rot. Bonds8

About (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 121381991) has the molecular formula C38H47FN4O2 and a molecular weight of 610.82 g/mol. Its IUPAC name is (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
PubChem CID121381991
Molecular FormulaC38H47FN4O2
Molecular Weight610.82 g/mol
Exact Mass610.37
IUPAC Name(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCCC3)cc2)cc1N1CCCC1
InChIInChI=1S/C38H47FN4O2/c1-3-27-16-21-31(25-34(27)42-22-7-8-23-42)41-37(44)32-14-10-24-43(38(45)35-26(2)11-9-15-33(35)39)36(32)28-17-19-30(20-18-28)40-29-12-5-4-6-13-29/h9,11,15-21,25,29,32,36,40H,3-8,10,12-14,22-24H2,1-2H3,(H,41,44)
InChIKeyKUUQGZOSEUJJEE-UHFFFAOYSA-N
XLogP8.27
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 118087061
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
tris((2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide);(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 157080144
(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)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138608993
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(2R,3S)-N-(3-tert-butylphenyl)-1-(4-chloro-2-methylbenzoyl)-2-[4-(3,3-dimethylbutyl)phenyl]piperidine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-[4-(cyclohexylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-[4-(3,3-dimethylbutyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide;(2R,3S)-N-(4-chloro-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 159553583
(2R,3S)-2-[4-(cyclohexylamino)phenyl]-N-(1,4-dimethyl-5-pyrrolidin-1-ylcyclohexa-2,4-dien-1-yl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 167114407
(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
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 (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 121381991) is (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is CCc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCCC3)cc2)cc1N1CCCC1.
What is the InChIKey of (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is KUUQGZOSEUJJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN4O2/c1-3-27-16-21-31(25-34(27)42-22-7-8-23-42)41-37(44)32-14-10-24-43(38(45)35-26(2)11-9-15-33(35)39)36(32)28-17-19-30(20-18-28)40-29-12-5-4-6-13-29/h9,11,15-21,25,29,32,36,40H,3-8,10,12-14,22-24H2,1-2H3,(H,41,44).
What are the key properties of (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?
(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 610.82 g/mol, XLogP of 8.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 121381991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).