5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C32H31ClN6O3 — CID 66710305

About 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 66710305) has the molecular formula C32H31ClN6O3 and a molecular weight of 583.09 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• PubChem CID: 66710305
• Molecular Formula: C32H31ClN6O3
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.21
• IUPAC Name: 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)cn3)CC2)cc1
• InChI: InChI=1S/C32H31ClN6O3/c33-29-17-28(7-5-24(29)19-35)42-27-11-15-39(16-12-27)32(41)25-6-8-30(36-20-25)31(40)37-26-9-13-38(14-10-26)21-23-3-1-22(18-34)2-4-23/h1-8,17,20,26-27H,9-16,21H2,(H,37,40)
• InChIKey: GLIPJVAVLQRNNM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 122.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 66710305) is 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(C#N)c(Cl)c5)CC4)cn3)CC2)cc1.

What is the InChIKey of 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?

The InChIKey is GLIPJVAVLQRNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O3/c33-29-17-28(7-5-24(29)19-35)42-27-11-15-39(16-12-27)32(41)25-6-8-30(36-20-25)31(40)37-26-9-13-38(14-10-26)21-23-3-1-22(18-34)2-4-23/h1-8,17,20,26-27H,9-16,21H2,(H,37,40).

What are the key properties of 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?

5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 583.09 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 66710305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).