(3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide

C27H31Cl2N3O3 — CID 93013796

About (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide

(3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (PubChem CID 93013796) has the molecular formula C27H31Cl2N3O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
• PubChem CID: 93013796
• Molecular Formula: C27H31Cl2N3O3
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.17
• IUPAC Name: (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
• SMILES: Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C27H31Cl2N3O3/c1-17-7-2-3-9-20(17)26(34)31-24-11-5-4-10-23(24)30-25(33)19-8-6-14-32(16-19)27(35)18-12-13-21(28)22(29)15-18/h2-3,7,9,12-13,15,19,23-24H,4-6,8,10-11,14,16H2,1H3,(H,30,33)(H,31,34)/t19-,23-,24-/m1/s1
• InChIKey: LJSZXXDEDRBMEO-CTUHWIOQSA-N
• XLogP: 5.01
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (CID 93013796) is (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

The InChIKey is LJSZXXDEDRBMEO-CTUHWIOQSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3/c1-17-7-2-3-9-20(17)26(34)31-24-11-5-4-10-23(24)30-25(33)19-8-6-14-32(16-19)27(35)18-12-13-21(28)22(29)15-18/h2-3,7,9,12-13,15,19,23-24H,4-6,8,10-11,14,16H2,1H3,(H,30,33)(H,31,34)/t19-,23-,24-/m1/s1.

What are the key properties of (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide?

(3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide has a molecular weight of 516.47 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(3,4-dichlorobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 93013796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).