2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid

C29H22F3N3O3 — CID 25165270

IUPAC2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H22F3N3O3/c30-29(31,32)24-9-5-4-8-21(24)17-35-26-15-10-20(27(36)37)16-25(26)34-28(35)33-22-11-13-23(14-12-22)38-18-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,33,34)(H,36,37)
InChIKeyPOPYQFMVLKUZMS-UHFFFAOYSA-N
MW517.51 g/mol
LogP7.12
Rot. Bonds8

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

2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 25165270) has the molecular formula C29H22F3N3O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID25165270
Molecular FormulaC29H22F3N3O3
Molecular Weight517.51 g/mol
Exact Mass517.16
IUPAC Name2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C29H22F3N3O3/c30-29(31,32)24-9-5-4-8-21(24)17-35-26-15-10-20(27(36)37)16-25(26)34-28(35)33-22-11-13-23(14-12-22)38-18-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,33,34)(H,36,37)
InChIKeyPOPYQFMVLKUZMS-UHFFFAOYSA-N
XLogP7.12
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 25165270) is 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1ccc(OCc3ccccc3)cc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is POPYQFMVLKUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3/c30-29(31,32)24-9-5-4-8-21(24)17-35-26-15-10-20(27(36)37)16-25(26)34-28(35)33-22-11-13-23(14-12-22)38-18-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,33,34)(H,36,37).
What are the key properties of 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 517.51 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxyanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25165270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).