2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

C29H23F3N4O4 — CID 66579182

IUPAC2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C29H23F3N4O4/c1-17-26(27(39)24-16-36(35-33-24)15-19-3-2-4-23(13-19)29(30,31)32)28(40-34-17)22-11-9-21(10-12-22)20-7-5-18(6-8-20)14-25(37)38/h2-13,16,27,39H,14-15H2,1H3,(H,37,38)
InChIKeyAHQJBQIHEXOFCQ-UHFFFAOYSA-N
MW548.52 g/mol
LogP5.68
Rot. Bonds8

About 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 66579182) has the molecular formula C29H23F3N4O4 and a molecular weight of 548.52 g/mol. Its IUPAC name is 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
PubChem CID66579182
Molecular FormulaC29H23F3N4O4
Molecular Weight548.52 g/mol
Exact Mass548.17
IUPAC Name2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C29H23F3N4O4/c1-17-26(27(39)24-16-36(35-33-24)15-19-3-2-4-23(13-19)29(30,31)32)28(40-34-17)22-11-9-21(10-12-22)20-7-5-18(6-8-20)14-25(37)38/h2-13,16,27,39H,14-15H2,1H3,(H,37,38)
InChIKeyAHQJBQIHEXOFCQ-UHFFFAOYSA-N
XLogP5.68
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic 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 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 66579182) is 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1C(O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
The InChIKey is AHQJBQIHEXOFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N4O4/c1-17-26(27(39)24-16-36(35-33-24)15-19-3-2-4-23(13-19)29(30,31)32)28(40-34-17)22-11-9-21(10-12-22)20-7-5-18(6-8-20)14-25(37)38/h2-13,16,27,39H,14-15H2,1H3,(H,37,38).
What are the key properties of 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 548.52 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66579182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).