(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide

C33H47N3O2 — CID 121381974

IUPAC(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide
SMILESCCCN(CC)c1ccccc1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1CCCC1
InChIInChI=1S/C33H47N3O2/c1-6-21-35(7-2)29-20-11-10-18-27(29)32(38)36-22-13-19-28(30(36)24-14-8-9-15-24)31(37)34-26-17-12-16-25(23-26)33(3,4)5/h10-12,16-18,20,23-24,28,30H,6-9,13-15,19,21-22H2,1-5H3,(H,34,37)/t28?,30-/m0/s1
InChIKeyXNYXWQORQVGFAB-TXDWVUBVSA-N
MW517.76 g/mol
LogP7.27
Rot. Bonds8

About (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide

(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide (PubChem CID 121381974) has the molecular formula C33H47N3O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide
PubChem CID121381974
Molecular FormulaC33H47N3O2
Molecular Weight517.76 g/mol
Exact Mass517.37
IUPAC Name(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide
SMILESCCCN(CC)c1ccccc1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1CCCC1
InChIInChI=1S/C33H47N3O2/c1-6-21-35(7-2)29-20-11-10-18-27(29)32(38)36-22-13-19-28(30(36)24-14-8-9-15-24)31(37)34-26-17-12-16-25(23-26)33(3,4)5/h10-12,16-18,20,23-24,28,30H,6-9,13-15,19,21-22H2,1-5H3,(H,34,37)/t28?,30-/m0/s1
InChIKeyXNYXWQORQVGFAB-TXDWVUBVSA-N
XLogP7.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
CID 72547393
propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate
CID 70826647
(2S,3S)-N-(3-tert-butylphenyl)-2-(cyclohexylmethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 72544286
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 121382017
(3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 139317789
(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide
CID 167114421
(2S)-N-(5-tert-butylcyclohexa-2,4-dien-1-yl)-2-cyclopentyl-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 166838493
1-benzoyl-N-(3-tert-butylphenyl)piperidine-3-carboxamide
CID 121381993
2-cyclohexyl-1-(2,6-difluorobenzoyl)-N-(2,3-dihydro-1H-inden-5-yl)piperidine-3-carboxamide
CID 77425286
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788
(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide
CID 126669403

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide?
The IUPAC name of (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide (CID 121381974) is (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide?
The canonical SMILES for (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide is CCCN(CC)c1ccccc1C(=O)N1CCCC(C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1CCCC1.
What is the InChIKey of (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide?
The InChIKey is XNYXWQORQVGFAB-TXDWVUBVSA-N. The full InChI is InChI=1S/C33H47N3O2/c1-6-21-35(7-2)29-20-11-10-18-27(29)32(38)36-22-13-19-28(30(36)24-14-8-9-15-24)31(37)34-26-17-12-16-25(23-26)33(3,4)5/h10-12,16-18,20,23-24,28,30H,6-9,13-15,19,21-22H2,1-5H3,(H,34,37)/t28?,30-/m0/s1.
What are the key properties of (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide?
(2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide has a molecular weight of 517.76 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-tert-butylphenyl)-2-cyclopentyl-1-[2-[ethyl(propyl)amino]benzoyl]piperidine-3-carboxamide is sourced from PubChem (CID 121381974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).