2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid

C23H18F3N3O4 — CID 25164869

IUPAC2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O4/c1-32-17-9-7-16(8-10-17)27-22-28-18-12-14(21(30)31)6-11-19(18)29(22)13-15-4-2-3-5-20(15)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyHROSDRYHODPGBV-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.43
Rot. Bonds7

About 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid

2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25164869) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25164869
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C23H18F3N3O4/c1-32-17-9-7-16(8-10-17)27-22-28-18-12-14(21(30)31)6-11-19(18)29(22)13-15-4-2-3-5-20(15)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
InChIKeyHROSDRYHODPGBV-UHFFFAOYSA-N
XLogP5.43
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25164869) is 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid is COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HROSDRYHODPGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-32-17-9-7-16(8-10-17)27-22-28-18-12-14(21(30)31)6-11-19(18)29(22)13-15-4-2-3-5-20(15)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 457.41 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-1-[[2-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25164869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).