(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide

C29H40N2O2 — CID 72547393

IUPAC(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCCCC[C@H]1[C@@H](C(=O)Nc2cccc(C(C)(C)C)c2)CCCN1C(=O)c1c(C)cccc1C
InChIInChI=1S/C29H40N2O2/c1-7-8-17-25-24(27(32)30-23-15-10-14-22(19-23)29(4,5)6)16-11-18-31(25)28(33)26-20(2)12-9-13-21(26)3/h9-10,12-15,19,24-25H,7-8,11,16-18H2,1-6H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyNOQGPCPKTLVPRV-DQEYMECFSA-N
MW448.65 g/mol
LogP6.65
Rot. Bonds6

About (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide

(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide (PubChem CID 72547393) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
PubChem CID72547393
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide
SMILESCCCC[C@H]1[C@@H](C(=O)Nc2cccc(C(C)(C)C)c2)CCCN1C(=O)c1c(C)cccc1C
InChIInChI=1S/C29H40N2O2/c1-7-8-17-25-24(27(32)30-23-15-10-14-22(19-23)29(4,5)6)16-11-18-31(25)28(33)26-20(2)12-9-13-21(26)3/h9-10,12-15,19,24-25H,7-8,11,16-18H2,1-6H3,(H,30,32)/t24-,25-/m0/s1
InChIKeyNOQGPCPKTLVPRV-DQEYMECFSA-N
XLogP6.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
propyl 4-[(2S,3S)-3-[(3-tert-butylphenyl)carbamoyl]-1-(2-fluoro-6-methylbenzoyl)piperidin-2-yl]cyclohexane-1-carboxylate
CID 70826647
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(2S,3S)-N-(3-tert-butylphenyl)-2-(cyclohexylmethyl)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxamide
CID 72544286
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxypropyl)phenyl]piperidine-3-carboxamide
CID 139317788
(2R)-N-(3-tert-butylphenyl)-1-(2-methylbenzoyl)-2-phenylpiperidine-3-carboxamide
CID 149173476
(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)-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
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(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
(2R,3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenyl]piperidine-3-carboxamide
CID 70826890

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide (CID 72547393) is (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide is CCCC[C@H]1[C@@H](C(=O)Nc2cccc(C(C)(C)C)c2)CCCN1C(=O)c1c(C)cccc1C.
What is the InChIKey of (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide?
The InChIKey is NOQGPCPKTLVPRV-DQEYMECFSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-7-8-17-25-24(27(32)30-23-15-10-14-22(19-23)29(4,5)6)16-11-18-31(25)28(33)26-20(2)12-9-13-21(26)3/h9-10,12-15,19,24-25H,7-8,11,16-18H2,1-6H3,(H,30,32)/t24-,25-/m0/s1.
What are the key properties of (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide?
(2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide has a molecular weight of 448.65 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-N-(3-tert-butylphenyl)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 72547393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).