(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

C38H48N4O2 — CID 118087061

About (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 118087061) has the molecular formula C38H48N4O2 and a molecular weight of 592.83 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
• PubChem CID: 118087061
• Molecular Formula: C38H48N4O2
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.38
• IUPAC Name: (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3C)[C@H]2c2ccc(NC3CCCCC3)cc2)cc1N1CCCC1
• InChI: InChI=1S/C38H48N4O2/c1-26-16-19-32(25-34(26)41-22-7-8-23-41)40-37(43)33-15-10-24-42(38(44)35-27(2)11-9-12-28(35)3)36(33)29-17-20-31(21-18-29)39-30-13-5-4-6-14-30/h9,11-12,16-21,25,30,33,36,39H,4-8,10,13-15,22-24H2,1-3H3,(H,40,43)/t33-,36-/m0/s1
• InChIKey: TYPAWEOJBIDKIA-JUKUECOXSA-N
• XLogP: 8.19
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (CID 118087061) is (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3C)[C@H]2c2ccc(NC3CCCCC3)cc2)cc1N1CCCC1.

What is the InChIKey of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?

The InChIKey is TYPAWEOJBIDKIA-JUKUECOXSA-N. The full InChI is InChI=1S/C38H48N4O2/c1-26-16-19-32(25-34(26)41-22-7-8-23-41)40-37(43)33-15-10-24-42(38(44)35-27(2)11-9-12-28(35)3)36(33)29-17-20-31(21-18-29)39-30-13-5-4-6-14-30/h9,11-12,16-21,25,30,33,36,39H,4-8,10,13-15,22-24H2,1-3H3,(H,40,43)/t33-,36-/m0/s1.

What are the key properties of (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?

(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 592.83 g/mol, XLogP of 8.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 118087061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).