4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid

C25H17F3N2O3 — CID 118948447

IUPAC4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C25H17F3N2O3/c1-13-21(24(31)30-20-10-8-16(25(32)33)12-18(20)26)17-11-15(23(27)28)7-9-19(17)29-22(13)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,30,31)(H,32,33)
InChIKeyPVPPBSWMPLOPHQ-UHFFFAOYSA-N
MW450.42 g/mol
LogP6.24
Rot. Bonds5

About 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid

4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid (PubChem CID 118948447) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
PubChem CID118948447
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid
SMILESCc1c(-c2ccccc2)nc2ccc(C(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C25H17F3N2O3/c1-13-21(24(31)30-20-10-8-16(25(32)33)12-18(20)26)17-11-15(23(27)28)7-9-19(17)29-22(13)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,30,31)(H,32,33)
InChIKeyPVPPBSWMPLOPHQ-UHFFFAOYSA-N
XLogP6.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-methylbenzoic acid
CID 118947974
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(4-chlorophenyl)benzoic acid
CID 176682519
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid
CID 176682537
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-pyridazin-3-ylbenzoic acid
CID 176682630
N-(2,4-difluorophenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 1291424
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-fluorobenzoate
CID 137371071
N-(4-bromo-2-fluorophenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 4617189
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403
ethyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethoxy)benzoate
CID 118948179
4-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]benzoic acid
CID 3395284
ethyl 2-[3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-methylphenyl]propanoate
CID 153407898

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid (CID 118948447) is 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid is Cc1c(-c2ccccc2)nc2ccc(C(F)F)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is PVPPBSWMPLOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-13-21(24(31)30-20-10-8-16(25(32)33)12-18(20)26)17-11-15(23(27)28)7-9-19(17)29-22(13)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid?
4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 450.42 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(difluoromethyl)-3-methyl-2-phenylquinoline-4-carbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 118948447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).