2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

C31H26FN7O2 — CID 90668145

About 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide

2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 90668145) has the molecular formula C31H26FN7O2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
• PubChem CID: 90668145
• Molecular Formula: C31H26FN7O2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
• SMILES: CCOc1nc2cccc(C(=O)NCc3cccc(F)c3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H26FN7O2/c1-2-41-31-34-27-12-6-11-26(30(40)33-18-21-7-5-8-23(32)17-21)28(27)39(31)19-20-13-15-22(16-14-20)24-9-3-4-10-25(24)29-35-37-38-36-29/h3-17H,2,18-19H2,1H3,(H,33,40)(H,35,36,37,38)
• InChIKey: MELNUHOOLFARES-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The IUPAC name of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (CID 90668145) is 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.

What is the SMILES notation for 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The canonical SMILES for 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is CCOc1nc2cccc(C(=O)NCc3cccc(F)c3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

The InChIKey is MELNUHOOLFARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O2/c1-2-41-31-34-27-12-6-11-26(30(40)33-18-21-7-5-8-23(32)17-21)28(27)39(31)19-20-13-15-22(16-14-20)24-9-3-4-10-25(24)29-35-37-38-36-29/h3-17H,2,18-19H2,1H3,(H,33,40)(H,35,36,37,38).

What are the key properties of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?

2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 90668145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).