(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide

C29H35N3O2 — CID 126669403

IUPAC(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide
SMILESCc1cccnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1C=CC=CC1
InChIInChI=1S/C29H35N3O2/c1-20-11-9-17-30-25(20)28(34)32-18-10-16-24(26(32)21-12-6-5-7-13-21)27(33)31-23-15-8-14-22(19-23)29(2,3)4/h5-9,11-12,14-15,17,19,21,24,26H,10,13,16,18H2,1-4H3,(H,31,33)/t21?,24-,26-/m0/s1
InChIKeyJXDKDZPVXBYFQL-KLZDYHPHSA-N
MW457.62 g/mol
LogP5.68
Rot. Bonds4

About (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide

(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide (PubChem CID 126669403) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide
PubChem CID126669403
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide
SMILESCc1cccnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1C=CC=CC1
InChIInChI=1S/C29H35N3O2/c1-20-11-9-17-30-25(20)28(34)32-18-10-16-24(26(32)21-12-6-5-7-13-21)27(33)31-23-15-8-14-22(19-23)29(2,3)4/h5-9,11-12,14-15,17,19,21,24,26H,10,13,16,18H2,1-4H3,(H,31,33)/t21?,24-,26-/m0/s1
InChIKeyJXDKDZPVXBYFQL-KLZDYHPHSA-N
XLogP5.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide
CID 167114421
N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide
CID 46830995
(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
(2R)-N-(3-tert-butylphenyl)-2-cyclohexa-1,3-dien-1-yl-1-(2,4-difluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 139317910
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(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)-2-(cyclohexylmethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 72544286
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide (CID 126669403) is (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide is Cc1cccnc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)[C@@H]1C1C=CC=CC1.
What is the InChIKey of (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide?
The InChIKey is JXDKDZPVXBYFQL-KLZDYHPHSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20-11-9-17-30-25(20)28(34)32-18-10-16-24(26(32)21-12-6-5-7-13-21)27(33)31-23-15-8-14-22(19-23)29(2,3)4/h5-9,11-12,14-15,17,19,21,24,26H,10,13,16,18H2,1-4H3,(H,31,33)/t21?,24-,26-/m0/s1.
What are the key properties of (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide?
(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 126669403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).