2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide

C48H44F2N4O3 — CID 138722240

About 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide

2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138722240) has the molecular formula C48H44F2N4O3 and a molecular weight of 762.90 g/mol. Its IUPAC name is 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 138722240
• Molecular Formula: C48H44F2N4O3
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.34
• IUPAC Name: 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide
• SMILES: COc1ccc(CC(=O)NCCCc2ccc(-c3cc(Cc4nc5ccc(C(=O)NCCCc6ccc(-c7ccccc7F)cc6)cc5[nH]4)ccc3F)cc2)cc1
• InChI: InChI=1S/C48H44F2N4O3/c1-57-39-22-14-34(15-23-39)30-47(55)51-26-4-6-32-12-19-37(20-13-32)41-28-35(16-24-43(41)50)29-46-53-44-25-21-38(31-45(44)54-46)48(56)52-27-5-7-33-10-17-36(18-11-33)40-8-2-3-9-42(40)49/h2-3,8-25,28,31H,4-7,26-27,29-30H2,1H3,(H,51,55)(H,52,56)(H,53,54)
• InChIKey: ZSJNNQQRYQQIGV-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide (CID 138722240) is 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide is COc1ccc(CC(=O)NCCCc2ccc(-c3cc(Cc4nc5ccc(C(=O)NCCCc6ccc(-c7ccccc7F)cc6)cc5[nH]4)ccc3F)cc2)cc1.

What is the InChIKey of 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is ZSJNNQQRYQQIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F2N4O3/c1-57-39-22-14-34(15-23-39)30-47(55)51-26-4-6-32-12-19-37(20-13-32)41-28-35(16-24-43(41)50)29-46-53-44-25-21-38(31-45(44)54-46)48(56)52-27-5-7-33-10-17-36(18-11-33)40-8-2-3-9-42(40)49/h2-3,8-25,28,31H,4-7,26-27,29-30H2,1H3,(H,51,55)(H,52,56)(H,53,54).

What are the key properties of 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide?

2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 762.90 g/mol, XLogP of 9.43, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-fluoro-3-[4-[3-[[2-(4-methoxyphenyl)acetyl]amino]propyl]phenyl]phenyl]methyl]-N-[3-[4-(2-fluorophenyl)phenyl]propyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138722240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).