(3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide

C35H46N2O3 — CID 139317789

About (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide

(3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 139317789) has the molecular formula C35H46N2O3 and a molecular weight of 542.76 g/mol. Its IUPAC name is (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 139317789
• Molecular Formula: C35H46N2O3
• Molecular Weight: 542.76 g/mol
• Exact Mass: 542.35
• IUPAC Name: (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1C1=CCC(CCC(C)(C)O)C=C1
• InChI: InChI=1S/C35H46N2O3/c1-24-11-7-8-14-29(24)33(39)37-22-10-15-30(32(38)36-28-13-9-12-27(23-28)34(2,3)4)31(37)26-18-16-25(17-19-26)20-21-35(5,6)40/h7-9,11-14,16,18-19,23,25,30-31,40H,10,15,17,20-22H2,1-6H3,(H,36,38)/t25?,30-,31?/m0/s1
• InChIKey: ANPHSYLZSPOPKM-POUISYMWSA-N
• XLogP: 7.21
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.76
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?

The IUPAC name of (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) is (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide is Cc1ccccc1C(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)(C)C)c2)C1C1=CCC(CCC(C)(C)O)C=C1.

What is the InChIKey of (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?

The InChIKey is ANPHSYLZSPOPKM-POUISYMWSA-N. The full InChI is InChI=1S/C35H46N2O3/c1-24-11-7-8-14-29(24)33(39)37-22-10-15-30(32(38)36-28-13-9-12-27(23-28)34(2,3)4)31(37)26-18-16-25(17-19-26)20-21-35(5,6)40/h7-9,11-14,16,18-19,23,25,30-31,40H,10,15,17,20-22H2,1-6H3,(H,36,38)/t25?,30-,31?/m0/s1.

What are the key properties of (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide?

(3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 542.76 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-tert-butylphenyl)-2-[4-(3-hydroxy-3-methylbutyl)cyclohexa-1,5-dien-1-yl]-1-(2-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 139317789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).