2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C20H16F5N3O5 — CID 166631685

IUPAC2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIInChI=1S/C20H16F5N3O5/c1-19(2,17(29)30)33-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)12-3-5-13(6-4-12)32-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyHJQMPJGBCUTSBW-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.50
Rot. Bonds7

About 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166631685) has the molecular formula C20H16F5N3O5 and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166631685
Molecular FormulaC20H16F5N3O5
Molecular Weight473.35 g/mol
Exact Mass473.10
IUPAC Name2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIInChI=1S/C20H16F5N3O5/c1-19(2,17(29)30)33-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)12-3-5-13(6-4-12)32-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyHJQMPJGBCUTSBW-UHFFFAOYSA-N
XLogP3.50
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

GW-2331
CID 657048
PPARalpha/delta agonist 1
CID 162423128
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 9847836
Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl-
CID 11826628
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
CID 166625361
2-[2,6-Diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166625971
2-Methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
CID 166626082
2-[2,6-Dimethyl-4-[[5-oxo-4-(4-propan-2-ylphenyl)-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626106
2-[2,6-Difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626719
2-Methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]propanoic acid
CID 166626900
2-[2-Fluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627218
2-[2,6-Dichloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627243

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166631685) is 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HJQMPJGBCUTSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O5/c1-19(2,17(29)30)33-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)12-3-5-13(6-4-12)32-20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30).
What are the key properties of 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 473.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166631685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).