4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid

C24H18F3N3O3 — CID 141483233

IUPAC4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid
SMILESO=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c25-24(26,27)17-4-3-5-18(14-17)28-21(31)12-13-30-20-7-2-1-6-19(20)29-22(30)15-8-10-16(11-9-15)23(32)33/h1-11,14H,12-13H2,(H,28,31)(H,32,33)
InChIKeyRQPFFUKSXOPFKS-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.45
Rot. Bonds6

About 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid

4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid (PubChem CID 141483233) has the molecular formula C24H18F3N3O3 and a molecular weight of 453.42 g/mol. Its IUPAC name is 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid
PubChem CID141483233
Molecular FormulaC24H18F3N3O3
Molecular Weight453.42 g/mol
Exact Mass453.13
IUPAC Name4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid
SMILESO=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H18F3N3O3/c25-24(26,27)17-4-3-5-18(14-17)28-21(31)12-13-30-20-7-2-1-6-19(20)29-22(30)15-8-10-16(11-9-15)23(32)33/h1-11,14H,12-13H2,(H,28,31)(H,32,33)
InChIKeyRQPFFUKSXOPFKS-UHFFFAOYSA-N
XLogP5.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid (CID 141483233) is 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid is O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid?
The InChIKey is RQPFFUKSXOPFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3/c25-24(26,27)17-4-3-5-18(14-17)28-21(31)12-13-30-20-7-2-1-6-19(20)29-22(30)15-8-10-16(11-9-15)23(32)33/h1-11,14H,12-13H2,(H,28,31)(H,32,33).
What are the key properties of 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid?
4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid has a molecular weight of 453.42 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 141483233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).