(3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide

C25H32ClN3O3 — CID 92872675

About (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide

(3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide (PubChem CID 92872675) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 92872675
• Molecular Formula: C25H32ClN3O3
• Molecular Weight: 458.00 g/mol
• Exact Mass: 457.21
• IUPAC Name: (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide
• SMILES: CC(C)OCCCNC(=O)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1
• InChI: InChI=1S/C25H32ClN3O3/c1-18(2)32-15-5-13-27-24(30)20-7-3-6-19(16-20)21-8-4-14-29(17-21)25(31)28-23-11-9-22(26)10-12-23/h3,6-7,9-12,16,18,21H,4-5,8,13-15,17H2,1-2H3,(H,27,30)(H,28,31)/t21-/m1/s1
• InChIKey: JMAAWMUKPULBFG-OAQYLSRUSA-N
• XLogP: 5.30
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.00
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide?

The IUPAC name of (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide (CID 92872675) is (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide.

What is the SMILES notation for (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide?

The canonical SMILES for (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide is CC(C)OCCCNC(=O)c1cccc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)c1.

What is the InChIKey of (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide?

The InChIKey is JMAAWMUKPULBFG-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-18(2)32-15-5-13-27-24(30)20-7-3-6-19(16-20)21-8-4-14-29(17-21)25(31)28-23-11-9-22(26)10-12-23/h3,6-7,9-12,16,18,21H,4-5,8,13-15,17H2,1-2H3,(H,27,30)(H,28,31)/t21-/m1/s1.

What are the key properties of (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide?

(3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide has a molecular weight of 458.00 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-chlorophenyl)-3-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 92872675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).