4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid

C19H12ClF3N2O4 — CID 155541575

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
SMILESCc1onc(-c2c(Cl)cccc2C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H12ClF3N2O4/c1-9-14(17(26)24-11-7-5-10(6-8-11)18(27)28)16(25-29-9)15-12(19(21,22)23)3-2-4-13(15)20/h2-8H,1H3,(H,24,26)(H,27,28)
InChIKeyYEPQOFBDMBVDLQ-UHFFFAOYSA-N
MW424.76 g/mol
LogP5.27
Rot. Bonds4

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid (PubChem CID 155541575) has the molecular formula C19H12ClF3N2O4 and a molecular weight of 424.76 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
PubChem CID155541575
Molecular FormulaC19H12ClF3N2O4
Molecular Weight424.76 g/mol
Exact Mass424.04
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
SMILESCc1onc(-c2c(Cl)cccc2C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H12ClF3N2O4/c1-9-14(17(26)24-11-7-5-10(6-8-11)18(27)28)16(25-29-9)15-12(19(21,22)23)3-2-4-13(15)20/h2-8H,1H3,(H,24,26)(H,27,28)
InChIKeyYEPQOFBDMBVDLQ-UHFFFAOYSA-N
XLogP5.27
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
3-(2-chloro-6-fluorophenyl)-N-(2-fluoro-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1868174
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2-oxazol-3-yl]-6-oxohexanoic acid
CID 71135801
2-((2-Chloro-4-(3,5-dimethylisoxazol-4-yl)-6-fluorophenyl)amino)benzoic acid
CID 153457694
3-(2-chloro-6-fluorophenyl)-N-(3-fluoro-4-methylphenyl)-5-methyl-4-isoxazolecarboxamide
CID 1129477
N-(4-carbamoylphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1930451
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid
CID 154649065
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid
CID 154649073
4-[[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 155523070
3-(2-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 700073
3-(2-chlorophenyl)-N-(2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 732373
3-(2-chlorophenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 1002653

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid (CID 155541575) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid is Cc1onc(-c2c(Cl)cccc2C(F)(F)F)c1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
The InChIKey is YEPQOFBDMBVDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O4/c1-9-14(17(26)24-11-7-5-10(6-8-11)18(27)28)16(25-29-9)15-12(19(21,22)23)3-2-4-13(15)20/h2-8H,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid has a molecular weight of 424.76 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 155541575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).