2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C23H17F4N3O3 — CID 25165666

IUPAC2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32)
InChIKeyKSDBWRGNYBMBEZ-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.69
Rot. Bonds6

About 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25165666) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25165666
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC Name2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F
InChIInChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32)
InChIKeyKSDBWRGNYBMBEZ-UHFFFAOYSA-N
XLogP5.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25165666) is 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is COc1ccc(Nc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is KSDBWRGNYBMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O3/c1-33-20-9-7-15(11-17(20)24)28-22-29-18-10-13(21(31)32)6-8-19(18)30(22)12-14-4-2-3-5-16(14)23(25,26)27/h2-11H,12H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 459.40 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25165666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).