3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid

C17H11F3N4O2 — CID 134492557

IUPAC3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid
SMILESCn1c(Nc2cccc(C(=O)O)c2)nc2cc(C(F)(F)F)c(C#N)cc21
InChIInChI=1S/C17H11F3N4O2/c1-24-14-6-10(8-21)12(17(18,19)20)7-13(14)23-16(24)22-11-4-2-3-9(5-11)15(25)26/h2-7H,1H3,(H,22,23)(H,25,26)
InChIKeyZPAZTQSUTGZHRZ-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.91
Rot. Bonds3

About 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid

3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid (PubChem CID 134492557) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid
PubChem CID134492557
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid
SMILESCn1c(Nc2cccc(C(=O)O)c2)nc2cc(C(F)(F)F)c(C#N)cc21
InChIInChI=1S/C17H11F3N4O2/c1-24-14-6-10(8-21)12(17(18,19)20)7-13(14)23-16(24)22-11-4-2-3-9(5-11)15(25)26/h2-7H,1H3,(H,22,23)(H,25,26)
InChIKeyZPAZTQSUTGZHRZ-UHFFFAOYSA-N
XLogP3.91
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-cyano-1-(2-methoxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 134459646
2-[3-[hydroxy(methoxy)methyl]anilino]-3-(2-methoxyethyl)-6-(trifluoromethyl)benzimidazole-5-carbonitrile
CID 134459888
3-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63151983
tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
CID 134459835
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
CID 134459841
3-(2-cyano-6-methylanilino)benzoic acid
CID 107106027
3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide
CID 158760093
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
1,6-dimethyl-2-[4-(trifluoromethoxy)anilino]benzimidazole-5-carboxylic acid
CID 144901775
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482

Frequently Asked Questions

What is the IUPAC name of 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid (CID 134492557) is 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid is Cn1c(Nc2cccc(C(=O)O)c2)nc2cc(C(F)(F)F)c(C#N)cc21.
What is the InChIKey of 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid?
The InChIKey is ZPAZTQSUTGZHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c1-24-14-6-10(8-21)12(17(18,19)20)7-13(14)23-16(24)22-11-4-2-3-9(5-11)15(25)26/h2-7H,1H3,(H,22,23)(H,25,26).
What are the key properties of 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid?
3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid has a molecular weight of 360.30 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-cyano-1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 134492557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).