N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide

C34H37N5O — CID 23291158

About N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide (PubChem CID 23291158) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide
• PubChem CID: 23291158
• Molecular Formula: C34H37N5O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.30
• IUPAC Name: N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(C(CN2CCCC(C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)c2ccccc2)c1
• InChI: InChI=1S/C34H37N5O/c1-26-7-5-10-30(19-26)33(29-8-3-2-4-9-29)24-38-18-6-11-31(23-38)34(40)37-17-16-32-21-36-25-39(32)22-28-14-12-27(20-35)13-15-28/h2-5,7-10,12-15,19,21,25,31,33H,6,11,16-18,22-24H2,1H3,(H,37,40)
• InChIKey: QMPKLIIDPWLFFY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 73.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide (CID 23291158) is N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide is Cc1cccc(C(CN2CCCC(C(=O)NCCc3cncn3Cc3ccc(C#N)cc3)C2)c2ccccc2)c1.

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

The InChIKey is QMPKLIIDPWLFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-26-7-5-10-30(19-26)33(29-8-3-2-4-9-29)24-38-18-6-11-31(23-38)34(40)37-17-16-32-21-36-25-39(32)22-28-14-12-27(20-35)13-15-28/h2-5,7-10,12-15,19,21,25,31,33H,6,11,16-18,22-24H2,1H3,(H,37,40).

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

N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[2-(3-methylphenyl)-2-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 23291158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).