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

C24H16ClF3N2O3 — CID 154649073

IUPAC4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-19-8-4-7-18(24(26,27)28)20(19)21-17(22(33-30-21)14-5-2-1-3-6-14)13-29-16-11-9-15(10-12-16)23(31)32/h1-12,29H,13H2,(H,31,32)
InChIKeyBXVBWCPVLXIIHX-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.99
Rot. Bonds6

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

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid (PubChem CID 154649073) has the molecular formula C24H16ClF3N2O3 and a molecular weight of 472.85 g/mol. Its IUPAC name is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid
PubChem CID154649073
Molecular FormulaC24H16ClF3N2O3
Molecular Weight472.85 g/mol
Exact Mass472.08
IUPAC Name4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C24H16ClF3N2O3/c25-19-8-4-7-18(24(26,27)28)20(19)21-17(22(33-30-21)14-5-2-1-3-6-14)13-29-16-11-9-15(10-12-16)23(31)32/h1-12,29H,13H2,(H,31,32)
InChIKeyBXVBWCPVLXIIHX-UHFFFAOYSA-N
XLogP6.99
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]benzoic acid
CID 145714275
4-({2-[3-(2-Chlorophenyl)-4-cyano-5-isoxazolyl]vinyl}amino)benzenecarboxylic acid
CID 5524143
2-((2-Chloro-4-(3,5-dimethylisoxazol-4-yl)-6-fluorophenyl)amino)benzoic acid
CID 153457694
4-({2-[4-Cyano-3-(2,6-dichlorophenyl)-5-isoxazolyl]vinyl}amino)benzenecarboxylic acid
CID 5523724
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methylamino]-2-fluorobenzoic acid
CID 154649063
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-thiophen-2-yl-1,2-oxazol-4-yl]methylamino]benzoic acid
CID 154649070
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-(1H-pyrrol-3-yl)-1,2-oxazol-4-yl]methyl-methylamino]benzoic acid
CID 168288607
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid (CID 154649073) is 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1.
What is the InChIKey of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid?
The InChIKey is BXVBWCPVLXIIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3/c25-19-8-4-7-18(24(26,27)28)20(19)21-17(22(33-30-21)14-5-2-1-3-6-14)13-29-16-11-9-15(10-12-16)23(31)32/h1-12,29H,13H2,(H,31,32).
What are the key properties of 4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid?
4-[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid has a molecular weight of 472.85 g/mol, XLogP of 6.99, 6 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-phenyl-1,2-oxazol-4-yl]methylamino]benzoic acid is sourced from PubChem (CID 154649073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).