4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid

C25H16BrF3N2O3 — CID 118948481

IUPAC4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C25H16BrF3N2O3/c1-13-21(23(32)31-20-9-7-15(24(33)34)11-18(20)25(27,28)29)17-12-16(26)8-10-19(17)30-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,31,32)(H,33,34)
InChIKeyUFUFJTRMPIHYOT-UHFFFAOYSA-N
MW529.31 g/mol
LogP6.94
Rot. Bonds4

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid (PubChem CID 118948481) has the molecular formula C25H16BrF3N2O3 and a molecular weight of 529.31 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
PubChem CID118948481
Molecular FormulaC25H16BrF3N2O3
Molecular Weight529.31 g/mol
Exact Mass528.03
IUPAC Name4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C25H16BrF3N2O3/c1-13-21(23(32)31-20-9-7-15(24(33)34)11-18(20)25(27,28)29)17-12-16(26)8-10-19(17)30-22(13)14-5-3-2-4-6-14/h2-12H,1H3,(H,31,32)(H,33,34)
InChIKeyUFUFJTRMPIHYOT-UHFFFAOYSA-N
XLogP6.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.31
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic 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 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid (CID 118948481) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is UFUFJTRMPIHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrF3N2O3/c1-13-21(23(32)31-20-9-7-15(24(33)34)11-18(20)25(27,28)29)17-12-16(26)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 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid?
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 529.31 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 118948481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).