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

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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).