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

C23H14F6N2O2 — CID 15503234

IUPAC2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F6N2O2/c24-22(25,26)16-7-4-13(5-8-16)12-31-19-9-6-15(21(32)33)11-18(19)30-20(31)14-2-1-3-17(10-14)23(27,28)29/h1-11H,12H2,(H,32,33)
InChIKeyAJDKAKHUIGPMDQ-UHFFFAOYSA-N
MW464.37 g/mol
LogP6.49
Rot. Bonds4

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

2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 15503234) has the molecular formula C23H14F6N2O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
PubChem CID15503234
Molecular FormulaC23H14F6N2O2
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F6N2O2/c24-22(25,26)16-7-4-13(5-8-16)12-31-19-9-6-15(21(32)33)11-18(19)30-20(31)14-2-1-3-17(10-14)23(27,28)29/h1-11H,12H2,(H,32,33)
InChIKeyAJDKAKHUIGPMDQ-UHFFFAOYSA-N
XLogP6.49
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114892
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
1-(1-benzyl-2-phenylbenzimidazol-5-yl)ethanone
CID 71512806
ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
CID 4846937
1-[(4-phenylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-amine
CID 19390948
3-[2-phenyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
CID 42643617
1-benzyl-2-methyl-5-(trifluoromethyl)benzimidazole
CID 757530
3-[2-(3-fluorophenyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
CID 58516960
2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 24719184
3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114873
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid (CID 15503234) is 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1cccc(C(F)(F)F)c1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is AJDKAKHUIGPMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O2/c24-22(25,26)16-7-4-13(5-8-16)12-31-19-9-6-15(21(32)33)11-18(19)30-20(31)14-2-1-3-17(10-14)23(27,28)29/h1-11H,12H2,(H,32,33).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 464.37 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 15503234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).