3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

C24H17F3N4O5 — CID 69393288

About 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid

3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (PubChem CID 69393288) has the molecular formula C24H17F3N4O5 and a molecular weight of 498.42 g/mol. Its IUPAC name is 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
• PubChem CID: 69393288
• Molecular Formula: C24H17F3N4O5
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.12
• IUPAC Name: 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
• SMILES: O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc21
• InChI: InChI=1S/C24H17F3N4O5/c25-24(26,27)15-6-8-17(20(10-15)31(35)36)23(34)29-16-7-9-18-21(11-16)30(13-28-18)19(12-22(32)33)14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,29,34)(H,32,33)
• InChIKey: NYBFCQTUJXMQNS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 127.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The IUPAC name of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid (CID 69393288) is 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid.

What is the SMILES notation for 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The canonical SMILES for 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc21.

What is the InChIKey of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

The InChIKey is NYBFCQTUJXMQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O5/c25-24(26,27)15-6-8-17(20(10-15)31(35)36)23(34)29-16-7-9-18-21(11-16)30(13-28-18)19(12-22(32)33)14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,29,34)(H,32,33).

What are the key properties of 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid?

3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid has a molecular weight of 498.42 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 69393288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).