4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid

C24H16ClF3N2O4 — CID 154649065

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc(O)c2)cc1
InChIInChI=1S/C24H16ClF3N2O4/c25-19-6-2-5-18(24(26,27)28)20(19)21-17(12-29-15-9-7-13(8-10-15)23(32)33)22(34-30-21)14-3-1-4-16(31)11-14/h1-11,29,31H,12H2,(H,32,33)
InChIKeyCHHBYHCOKFQFSF-UHFFFAOYSA-N
MW488.85 g/mol
LogP6.70
Rot. Bonds6

About 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid (PubChem CID 154649065) has the molecular formula C24H16ClF3N2O4 and a molecular weight of 488.85 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid
PubChem CID154649065
Molecular FormulaC24H16ClF3N2O4
Molecular Weight488.85 g/mol
Exact Mass488.08
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc(O)c2)cc1
InChIInChI=1S/C24H16ClF3N2O4/c25-19-6-2-5-18(24(26,27)28)20(19)21-17(12-29-15-9-7-13(8-10-15)23(32)33)22(34-30-21)14-3-1-4-16(31)11-14/h1-11,29,31H,12H2,(H,32,33)
InChIKeyCHHBYHCOKFQFSF-UHFFFAOYSA-N
XLogP6.70
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-({2-[3-(2-Chlorophenyl)-4-cyano-5-isoxazolyl]vinyl}amino)benzenecarboxylic acid
CID 5524143
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
CID 154649070
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
4-[[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]amino]methyl]benzoic acid
CID 154649067
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-naphthalen-1-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
CID 154649071
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 155512000
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 155517084
3-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 155523351
Tert-butyl 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]benzoate
CID 155532294
4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 155541575
2-[4-[[3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]phenyl]acetic acid
CID 155561084

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid (CID 154649065) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc(O)c2)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid?
The InChIKey is CHHBYHCOKFQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O4/c25-19-6-2-5-18(24(26,27)28)20(19)21-17(12-29-15-9-7-13(8-10-15)23(32)33)22(34-30-21)14-3-1-4-16(31)11-14/h1-11,29,31H,12H2,(H,32,33).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid has a molecular weight of 488.85 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(3-hydroxyphenyl)-1,2-oxazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 154649065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).