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

C29H40N2O2 — CID 72547393

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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