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

C25H16ClF3N2O4 — CID 155523070

IUPAC4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)19(18)21-20(22(35-31-21)15-5-2-1-3-6-15)23(32)30-13-14-9-11-16(12-10-14)24(33)34/h1-12H,13H2,(H,30,32)(H,33,34)
InChIKeyRMGQJCNBTIGHCZ-UHFFFAOYSA-N
MW500.86 g/mol
LogP6.31
Rot. Bonds6

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

4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 155523070) has the molecular formula C25H16ClF3N2O4 and a molecular weight of 500.86 g/mol. Its IUPAC name is 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID155523070
Molecular FormulaC25H16ClF3N2O4
Molecular Weight500.86 g/mol
Exact Mass500.08
IUPAC Name4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIInChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)19(18)21-20(22(35-31-21)15-5-2-1-3-6-15)23(32)30-13-14-9-11-16(12-10-14)24(33)34/h1-12H,13H2,(H,30,32)(H,33,34)
InChIKeyRMGQJCNBTIGHCZ-UHFFFAOYSA-N
XLogP6.31
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]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-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid (CID 155523070) is 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2c(-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-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is RMGQJCNBTIGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N2O4/c26-18-8-4-7-17(25(27,28)29)19(18)21-20(22(35-31-21)15-5-2-1-3-6-15)23(32)30-13-14-9-11-16(12-10-14)24(33)34/h1-12H,13H2,(H,30,32)(H,33,34).
What are the key properties of 4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 500.86 g/mol, XLogP of 6.31, 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-oxazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 155523070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).