3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid

C25H16F4N2O3 — CID 118948479

IUPAC3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C(F)(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C25H16F4N2O3/c1-13-21(23(32)31-20-9-7-15(24(33)34)11-18(20)26)17-12-16(25(27,28)29)8-10-19(17)30-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,31,32)(H,33,34)
InChIKeyHVYMVEPIIOBPLY-UHFFFAOYSA-N
MW468.41 g/mol
LogP6.32
Rot. Bonds4

About 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid

3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid (PubChem CID 118948479) has the molecular formula C25H16F4N2O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid
PubChem CID118948479
Molecular FormulaC25H16F4N2O3
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C(F)(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C25H16F4N2O3/c1-13-21(23(32)31-20-9-7-15(24(33)34)11-18(20)26)17-12-16(25(27,28)29)8-10-19(17)30-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,31,32)(H,33,34)
InChIKeyHVYMVEPIIOBPLY-UHFFFAOYSA-N
XLogP6.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid (CID 118948479) is 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid is Cc1c(-c2ccccc2)nc2ccc(C(F)(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid?
The InChIKey is HVYMVEPIIOBPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O3/c1-13-21(23(32)31-20-9-7-15(24(33)34)11-18(20)26)17-12-16(25(27,28)29)8-10-19(17)30-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid?
3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid has a molecular weight of 468.41 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-methyl-2-phenyl-6-(trifluoromethyl)quinoline-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118948479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).