N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide

C27H21F4N7O3 — CID 174251878

About N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide

N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide (PubChem CID 174251878) has the molecular formula C27H21F4N7O3 and a molecular weight of 567.50 g/mol. Its IUPAC name is N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide
• PubChem CID: 174251878
• Molecular Formula: C27H21F4N7O3
• Molecular Weight: 567.50 g/mol
• Exact Mass: 567.16
• IUPAC Name: N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide
• SMILES: CCn1c(-c2ccc(-n3cnn(C)c3=O)cc2)nc2cc(C(F)(F)F)cc(C(=O)Nc3cccc(C(N)=O)c3F)c21
• InChI: InChI=1S/C27H21F4N7O3/c1-3-37-22-18(25(40)35-19-6-4-5-17(21(19)28)23(32)39)11-15(27(29,30)31)12-20(22)34-24(37)14-7-9-16(10-8-14)38-13-33-36(2)26(38)41/h4-13H,3H2,1-2H3,(H2,32,39)(H,35,40)
• InChIKey: XLLVETJMUILANS-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 129.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide?

The IUPAC name of N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide (CID 174251878) is N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide.

What is the SMILES notation for N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide?

The canonical SMILES for N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide is CCn1c(-c2ccc(-n3cnn(C)c3=O)cc2)nc2cc(C(F)(F)F)cc(C(=O)Nc3cccc(C(N)=O)c3F)c21.

What is the InChIKey of N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide?

The InChIKey is XLLVETJMUILANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O3/c1-3-37-22-18(25(40)35-19-6-4-5-17(21(19)28)23(32)39)11-15(27(29,30)31)12-20(22)34-24(37)14-7-9-16(10-8-14)38-13-33-36(2)26(38)41/h4-13H,3H2,1-2H3,(H2,32,39)(H,35,40).

What are the key properties of N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide?

N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide has a molecular weight of 567.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-2-fluorophenyl)-3-ethyl-2-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-6-(trifluoromethyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 174251878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).