2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

C28H24F3N3O4 — CID 69454608

IUPAC2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15NO2.C13H9F3N2O2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h3-9,16H,1-2H3,(H,17,18);1-7H,(H,17,18)(H,19,20)
InChIKeyMRRFFMYLCLMCBW-UHFFFAOYSA-N
MW523.51 g/mol
LogP7.29
Rot. Bonds6

About 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 69454608) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID69454608
Molecular FormulaC28H24F3N3O4
Molecular Weight523.51 g/mol
Exact Mass523.17
IUPAC Name2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESCc1cccc(Nc2ccccc2C(=O)O)c1C.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15NO2.C13H9F3N2O2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h3-9,16H,1-2H3,(H,17,18);1-7H,(H,17,18)(H,19,20)
InChIKeyMRRFFMYLCLMCBW-UHFFFAOYSA-N
XLogP7.29
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 69454608) is 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is Cc1cccc(Nc2ccccc2C(=O)O)c1C.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is MRRFFMYLCLMCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C13H9F3N2O2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h3-9,16H,1-2H3,(H,17,18);1-7H,(H,17,18)(H,19,20).
What are the key properties of 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 523.51 g/mol, XLogP of 7.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 69454608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).