5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C36H40ClN5O2 — CID 59427442

About 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427442) has the molecular formula C36H40ClN5O2 and a molecular weight of 610.20 g/mol. Its IUPAC name is 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 59427442
• Molecular Formula: C36H40ClN5O2
• Molecular Weight: 610.20 g/mol
• Exact Mass: 609.29
• IUPAC Name: 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C36H40ClN5O2/c37-34-25-31(36(43)38-17-24-44-33-9-5-2-6-10-33)26-39-35(34)42-22-20-41(21-23-42)32-15-18-40(19-16-32)27-28-11-13-30(14-12-28)29-7-3-1-4-8-29/h1-14,25-26,32H,15-24,27H2,(H,38,43)
• InChIKey: VGWGJTMYRWHFCC-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.20
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427442) is 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(-c5ccccc5)cc4)CC3)CC2)c(Cl)c1.

What is the InChIKey of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is VGWGJTMYRWHFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClN5O2/c37-34-25-31(36(43)38-17-24-44-33-9-5-2-6-10-33)26-39-35(34)42-22-20-41(21-23-42)32-15-18-40(19-16-32)27-28-11-13-30(14-12-28)29-7-3-1-4-8-29/h1-14,25-26,32H,15-24,27H2,(H,38,43).

What are the key properties of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?

5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 610.20 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).