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

C27H32BrN3O3 — CID 93013816

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

(3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (PubChem CID 93013816) has the molecular formula C27H32BrN3O3 and a molecular weight of 526.48 g/mol. Its IUPAC name is (3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide
• PubChem CID: 93013816
• Molecular Formula: C27H32BrN3O3
• Molecular Weight: 526.48 g/mol
• Exact Mass: 525.16
• IUPAC Name: (3R)-1-(2-bromobenzoyl)-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)c2ccccc2Br)C1
• InChI: InChI=1S/C27H32BrN3O3/c1-18-9-2-3-11-20(18)26(33)30-24-15-7-6-14-23(24)29-25(32)19-10-8-16-31(17-19)27(34)21-12-4-5-13-22(21)28/h2-5,9,11-13,19,23-24H,6-8,10,14-17H2,1H3,(H,29,32)(H,30,33)/t19-,23-,24-/m1/s1
• InChIKey: LBDSTTPDFZKQMS-CTUHWIOQSA-N
• XLogP: 4.47
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide (CID 93013816) is (3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-1-(2-bromobenzoyl)-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)c2ccccc2Br)C1.

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

The InChIKey is LBDSTTPDFZKQMS-CTUHWIOQSA-N. The full InChI is InChI=1S/C27H32BrN3O3/c1-18-9-2-3-11-20(18)26(33)30-24-15-7-6-14-23(24)29-25(32)19-10-8-16-31(17-19)27(34)21-12-4-5-13-22(21)28/h2-5,9,11-13,19,23-24H,6-8,10,14-17H2,1H3,(H,29,32)(H,30,33)/t19-,23-,24-/m1/s1.

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

(3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide has a molecular weight of 526.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-bromobenzoyl)-N-[(1R,2R)-2-[(2-methylbenzoyl)amino]cyclohexyl]piperidine-3-carboxamide is sourced from PubChem (CID 93013816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).