(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide

C32H40N2O2 — CID 167114421

IUPAC(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide
SMILESCC1=CCC([C@H]2[C@@H](C(=O)Nc3cccc(C(C)(C)C)c3)CCCN2C(=O)c2c(C)cccc2C)C=C1
InChIInChI=1S/C32H40N2O2/c1-21-15-17-24(18-16-21)29-27(30(35)33-26-13-8-12-25(20-26)32(4,5)6)14-9-19-34(29)31(36)28-22(2)10-7-11-23(28)3/h7-8,10-13,15-17,20,24,27,29H,9,14,18-19H2,1-6H3,(H,33,35)/t24?,27-,29-/m0/s1
InChIKeyKBLJVKKPZNGKGL-TXJYOHDVSA-N
MW484.68 g/mol
LogP6.98
Rot. Bonds4

About (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide

(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide (PubChem CID 167114421) has the molecular formula C32H40N2O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide
PubChem CID167114421
Molecular FormulaC32H40N2O2
Molecular Weight484.68 g/mol
Exact Mass484.31
IUPAC Name(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide
SMILESCC1=CCC([C@H]2[C@@H](C(=O)Nc3cccc(C(C)(C)C)c3)CCCN2C(=O)c2c(C)cccc2C)C=C1
InChIInChI=1S/C32H40N2O2/c1-21-15-17-24(18-16-21)29-27(30(35)33-26-13-8-12-25(20-26)32(4,5)6)14-9-19-34(29)31(36)28-22(2)10-7-11-23(28)3/h7-8,10-13,15-17,20,24,27,29H,9,14,18-19H2,1-6H3,(H,33,35)/t24?,27-,29-/m0/s1
InChIKeyKBLJVKKPZNGKGL-TXJYOHDVSA-N
XLogP6.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
CID 72547393
(2S,3S)-N-(3-tert-butylphenyl)-2-cyclohexa-2,4-dien-1-yl-1-(3-methylpyridine-2-carbonyl)piperidine-3-carboxamide
CID 126669403
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(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
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 147838203
propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate
CID 70826647
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
(2R)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 121382004
(2R)-N-(3-tert-butylphenyl)-2-[4-[(cyclobutylamino)methyl]phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138526895
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide (CID 167114421) is (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide is CC1=CCC([C@H]2[C@@H](C(=O)Nc3cccc(C(C)(C)C)c3)CCCN2C(=O)c2c(C)cccc2C)C=C1.
What is the InChIKey of (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide?
The InChIKey is KBLJVKKPZNGKGL-TXJYOHDVSA-N. The full InChI is InChI=1S/C32H40N2O2/c1-21-15-17-24(18-16-21)29-27(30(35)33-26-13-8-12-25(20-26)32(4,5)6)14-9-19-34(29)31(36)28-22(2)10-7-11-23(28)3/h7-8,10-13,15-17,20,24,27,29H,9,14,18-19H2,1-6H3,(H,33,35)/t24?,27-,29-/m0/s1.
What are the key properties of (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide?
(2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide has a molecular weight of 484.68 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)-2-(4-methylcyclohexa-2,4-dien-1-yl)piperidine-3-carboxamide is sourced from PubChem (CID 167114421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).