N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

C30H33FN4O3 — CID 20882892

About N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (PubChem CID 20882892) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 20882892
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
• SMILES: COc1ccc(OC)c(CCNC(=O)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C30H33FN4O3/c1-37-25-11-12-28(38-2)23(19-25)13-16-32-29(36)22-14-17-34(18-15-22)30-33-26-5-3-4-6-27(26)35(30)20-21-7-9-24(31)10-8-21/h3-12,19,22H,13-18,20H2,1-2H3,(H,32,36)
• InChIKey: YRVYEOBWXOUFDL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (CID 20882892) is N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is COc1ccc(OC)c(CCNC(=O)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c1.

What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

The InChIKey is YRVYEOBWXOUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-37-25-11-12-28(38-2)23(19-25)13-16-32-29(36)22-14-17-34(18-15-22)30-33-26-5-3-4-6-27(26)35(30)20-21-7-9-24(31)10-8-21/h3-12,19,22H,13-18,20H2,1-2H3,(H,32,36).

What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?

N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20882892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).