3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid

C23H17F3N2O2 — CID 67185817

IUPAC3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
SMILESCn1c(Cc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21
InChIInChI=1S/C23H17F3N2O2/c1-28-19-10-4-9-18(15-6-3-7-16(13-15)22(29)30)21(19)27-20(28)12-14-5-2-8-17(11-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyMCCPQSQFLHBIFP-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.55
Rot. Bonds4

About 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid

3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid (PubChem CID 67185817) has the molecular formula C23H17F3N2O2 and a molecular weight of 410.40 g/mol. Its IUPAC name is 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
PubChem CID67185817
Molecular FormulaC23H17F3N2O2
Molecular Weight410.40 g/mol
Exact Mass410.12
IUPAC Name3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
SMILESCn1c(Cc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21
InChIInChI=1S/C23H17F3N2O2/c1-28-19-10-4-9-18(15-6-3-7-16(13-15)22(29)30)21(19)27-20(28)12-14-5-2-8-17(11-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,29,30)
InChIKeyMCCPQSQFLHBIFP-UHFFFAOYSA-N
XLogP5.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid (CID 67185817) is 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid is Cn1c(Cc2cccc(C(F)(F)F)c2)nc2c(-c3cccc(C(=O)O)c3)cccc21.
What is the InChIKey of 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid?
The InChIKey is MCCPQSQFLHBIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2/c1-28-19-10-4-9-18(15-6-3-7-16(13-15)22(29)30)21(19)27-20(28)12-14-5-2-8-17(11-14)23(24,25)26/h2-11,13H,12H2,1H3,(H,29,30).
What are the key properties of 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid?
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid has a molecular weight of 410.40 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid is sourced from PubChem (CID 67185817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).