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

C38H43ClN6O3 — CID 139792733

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

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (PubChem CID 139792733) has the molecular formula C38H43ClN6O3 and a molecular weight of 667.25 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• PubChem CID: 139792733
• Molecular Formula: C38H43ClN6O3
• Molecular Weight: 667.25 g/mol
• Exact Mass: 666.31
• IUPAC Name: N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
• SMILES: O=C(NCC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccn1)c1ccccn1)C1CCCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C38H43ClN6O3/c39-31-15-13-30(14-16-31)38(48)18-25-44(26-19-38)23-8-17-37(33-11-1-4-21-41-33,34-12-2-5-22-42-34)28-43-35(46)32-10-3-6-24-45(32)36(47)29-9-7-20-40-27-29/h1-2,4-5,7,9,11-16,20-22,27,32,48H,3,6,8,10,17-19,23-26,28H2,(H,43,46)
• InChIKey: KVDBFAVSYQYYEZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.25
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide (CID 139792733) is N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide.

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

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

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

The InChIKey is KVDBFAVSYQYYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN6O3/c39-31-15-13-30(14-16-31)38(48)18-25-44(26-19-38)23-8-17-37(33-11-1-4-21-41-33,34-12-2-5-22-42-34)28-43-35(46)32-10-3-6-24-45(32)36(47)29-9-7-20-40-27-29/h1-2,4-5,7,9,11-16,20-22,27,32,48H,3,6,8,10,17-19,23-26,28H2,(H,43,46).

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

N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 667.25 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-dipyridin-2-ylpentyl]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 139792733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).