N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C30H33ClN6O — CID 11533834

About N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 11533834) has the molecular formula C30H33ClN6O and a molecular weight of 529.09 g/mol. Its IUPAC name is N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 11533834
• Molecular Formula: C30H33ClN6O
• Molecular Weight: 529.09 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccccc5)cc4Cl)CC3)CC2)cc1
• InChI: InChI=1S/C30H33ClN6O/c31-28-18-26(30(38)34-20-24-4-2-1-3-5-24)21-33-29(28)37-16-14-36(15-17-37)27-10-12-35(13-11-27)22-25-8-6-23(19-32)7-9-25/h1-9,18,21,27H,10-17,20,22H2,(H,34,38)
• InChIKey: KBTSTGMKNSZDCK-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 75.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.09
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 11533834) is N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccccc5)cc4Cl)CC3)CC2)cc1.

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

The InChIKey is KBTSTGMKNSZDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O/c31-28-18-26(30(38)34-20-24-4-2-1-3-5-24)21-33-29(28)37-16-14-36(15-17-37)27-10-12-35(13-11-27)22-25-8-6-23(19-32)7-9-25/h1-9,18,21,27H,10-17,20,22H2,(H,34,38).

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

N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 529.09 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 11533834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).