N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide

C31H34ClN3O4 — CID 51071010

About N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide

N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide (PubChem CID 51071010) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
• PubChem CID: 51071010
• Molecular Formula: C31H34ClN3O4
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.22
• IUPAC Name: N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
• SMILES: O=C(N[C@@H]1CCCC[C@H]1N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1)C1CCCN(C(=O)c2ccco2)C1
• InChI: InChI=1S/C31H34ClN3O4/c32-25-16-14-22(15-17-25)20-35(30(37)23-8-2-1-3-9-23)27-12-5-4-11-26(27)33-29(36)24-10-6-18-34(21-24)31(38)28-13-7-19-39-28/h1-3,7-9,13-17,19,24,26-27H,4-6,10-12,18,20-21H2,(H,33,36)/t24?,26-,27-/m1/s1
• InChIKey: CKRXJEAJZIXVDR-HUHKAINZSA-N
• XLogP: 5.56
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?

The IUPAC name of N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide (CID 51071010) is N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide.

What is the SMILES notation for N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?

The canonical SMILES for N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide is O=C(N[C@@H]1CCCC[C@H]1N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1)C1CCCN(C(=O)c2ccco2)C1.

What is the InChIKey of N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?

The InChIKey is CKRXJEAJZIXVDR-HUHKAINZSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c32-25-16-14-22(15-17-25)20-35(30(37)23-8-2-1-3-9-23)27-12-5-4-11-26(27)33-29(36)24-10-6-18-34(21-24)31(38)28-13-7-19-39-28/h1-3,7-9,13-17,19,24,26-27H,4-6,10-12,18,20-21H2,(H,33,36)/t24?,26-,27-/m1/s1.

What are the key properties of N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide?

N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide has a molecular weight of 548.08 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R)-2-[benzoyl-[(4-chlorophenyl)methyl]amino]cyclohexyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 51071010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).