Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

C₄₆H₃₄F₆N₄O₄ — CID 139083809

About Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 139083809) has the molecular formula C₄₆H₃₄F₆N₄O₄ and a molecular weight of 820.79 g/mol. Its IUPAC name is ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
• PubChem CID: 139083809
• Molecular Formula: C₄₆H₃₄F₆N₄O₄
• Molecular Weight: 820.79 g/mol
• Exact Mass: 820.25
• IUPAC Name: ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1
• InChI: InChI=1S/2C23H17F3N2O2/c2*1-2-30-22(29)16-10-13-20-19(14-16)27-21(28(20)18-6-4-3-5-7-18)15-8-11-17(12-9-15)23(24,25)26/h2*3-14H,2H2,1H3
• InChIKey: AWXCGFYQPZERKF-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.79
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?

The IUPAC name of Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (CID 139083809) is ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.

What is the SMILES notation for Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?

The canonical SMILES for Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.CCOC(=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2-c1ccccc1.

What is the InChIKey of Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?

The InChIKey is AWXCGFYQPZERKF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F3N2O2/c2*1-2-30-22(29)16-10-13-20-19(14-16)27-21(28(20)18-6-4-3-5-7-18)15-8-11-17(12-9-15)23(24,25)26/h2*3-14H,2H2,1H3.

What are the key properties of Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?

Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 820.79 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 139083809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139083809 — identifiers, structure, computed properties (public domain)

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