N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide

C27H30ClN3O2 — CID 137423539

About N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide (PubChem CID 137423539) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
• PubChem CID: 137423539
• Molecular Formula: C27H30ClN3O2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.20
• IUPAC Name: N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
• SMILES: O=C(N[C@@H](c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCCOc2ccccc2)CC1
• InChI: InChI=1S/C27H30ClN3O2/c28-23-12-10-21(11-13-23)26(25-9-4-5-16-29-25)30-27(32)22-14-18-31(19-15-22)17-6-20-33-24-7-2-1-3-8-24/h1-5,7-13,16,22,26H,6,14-15,17-20H2,(H,30,32)/t26-/m0/s1
• InChIKey: PUGNGXLRGIJMLW-SANMLTNESA-N
• XLogP: 5.12
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?

The IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide (CID 137423539) is N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide.

What is the SMILES notation for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?

The canonical SMILES for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide is O=C(N[C@@H](c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCCOc2ccccc2)CC1.

What is the InChIKey of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?

The InChIKey is PUGNGXLRGIJMLW-SANMLTNESA-N. The full InChI is InChI=1S/C27H30ClN3O2/c28-23-12-10-21(11-13-23)26(25-9-4-5-16-29-25)30-27(32)22-14-18-31(19-15-22)17-6-20-33-24-7-2-1-3-8-24/h1-5,7-13,16,22,26H,6,14-15,17-20H2,(H,30,32)/t26-/m0/s1.

What are the key properties of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide?

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide has a molecular weight of 464.01 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 137423539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).