2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid

C18H14F3N3O3 — CID 4637242

IUPAC2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccccc1C(=O)O)n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H14F3N3O3/c1-10(15(25)22-12-7-3-2-6-11(12)16(26)27)24-14-9-5-4-8-13(14)23-17(24)18(19,20)21/h2-10H,1H3,(H,22,25)(H,26,27)
InChIKeyOONQDSOEIRYYQN-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.95
Rot. Bonds4

About 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid

2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid (PubChem CID 4637242) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid
PubChem CID4637242
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccccc1C(=O)O)n1c(C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H14F3N3O3/c1-10(15(25)22-12-7-3-2-6-11(12)16(26)27)24-14-9-5-4-8-13(14)23-17(24)18(19,20)21/h2-10H,1H3,(H,22,25)(H,26,27)
InChIKeyOONQDSOEIRYYQN-UHFFFAOYSA-N
XLogP3.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid?
The IUPAC name of 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid (CID 4637242) is 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid is CC(C(=O)Nc1ccccc1C(=O)O)n1c(C(F)(F)F)nc2ccccc21.
What is the InChIKey of 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid?
The InChIKey is OONQDSOEIRYYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-10(15(25)22-12-7-3-2-6-11(12)16(26)27)24-14-9-5-4-8-13(14)23-17(24)18(19,20)21/h2-10H,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid?
2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid has a molecular weight of 377.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 4637242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).