N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide

C32H40N6O — CID 23291162

About N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide (PubChem CID 23291162) has the molecular formula C32H40N6O and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
• PubChem CID: 23291162
• Molecular Formula: C32H40N6O
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.33
• IUPAC Name: N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
• SMILES: N#Cc1ccc(Cn2cncc2CCNC(=O)C2CCCN(CC(c3ccccc3)N3CCCCC3)C2)cc1
• InChI: InChI=1S/C32H40N6O/c33-20-26-11-13-27(14-12-26)22-38-25-34-21-30(38)15-16-35-32(39)29-10-7-17-36(23-29)24-31(28-8-3-1-4-9-28)37-18-5-2-6-19-37/h1,3-4,8-9,11-14,21,25,29,31H,2,5-7,10,15-19,22-24H2,(H,35,39)
• InChIKey: BJCOKRLRHCYUTO-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide?

The IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide (CID 23291162) is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide?

The canonical SMILES for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CCNC(=O)C2CCCN(CC(c3ccccc3)N3CCCCC3)C2)cc1.

What is the InChIKey of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide?

The InChIKey is BJCOKRLRHCYUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O/c33-20-26-11-13-27(14-12-26)22-38-25-34-21-30(38)15-16-35-32(39)29-10-7-17-36(23-29)24-31(28-8-3-1-4-9-28)37-18-5-2-6-19-37/h1,3-4,8-9,11-14,21,25,29,31H,2,5-7,10,15-19,22-24H2,(H,35,39).

What are the key properties of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide?

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide has a molecular weight of 524.71 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 23291162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).