N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

C₃₉H₄₄ClN₅O₃ — CID 139792695

About N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 139792695) has the molecular formula C₃₉H₄₄ClN₅O₃ and a molecular weight of 666.27 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• PubChem CID: 139792695
• Molecular Formula: C₃₉H₄₄ClN₅O₃
• Molecular Weight: 666.27 g/mol
• Exact Mass: 665.31
• IUPAC Name: N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• SMILES: O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)C1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C39H44ClN5O3/c40-33-17-15-32(16-18-33)39(48)20-26-44(27-21-39)24-9-19-38(31-11-2-1-3-12-31,35-14-4-6-23-42-35)29-43-36(46)34-13-5-7-25-45(34)37(47)30-10-8-22-41-28-30/h1-4,6,8,10-12,14-18,22-23,28,34,48H,5,7,9,13,19-21,24-27,29H2,(H,43,46)
• InChIKey: XOMNNQJXRDSMBX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.27
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 139792695) is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

What is the SMILES notation for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The canonical SMILES for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccn1)C1CCCCN1C(=O)c1cccnc1.

What is the InChIKey of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

The InChIKey is XOMNNQJXRDSMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN5O3/c40-33-17-15-32(16-18-33)39(48)20-26-44(27-21-39)24-9-19-38(31-11-2-1-3-12-31,35-14-4-6-23-42-35)29-43-36(46)34-13-5-7-25-45(34)37(47)30-10-8-22-41-28-30/h1-4,6,8,10-12,14-18,22-23,28,34,48H,5,7,9,13,19-21,24-27,29H2,(H,43,46).

What are the key properties of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide?

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 666.27 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-phenyl-2-pyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 139792695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139792695 — identifiers, structure, computed properties (public domain)

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