2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

C20H17ClF3N3O4 — CID 166628087

IUPAC2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C20H17ClF3N3O4/c1-19(2,17(28)29)31-16-8-3-12(9-15(16)21)10-27-18(30)26(11-25-27)14-6-4-13(5-7-14)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyUOQFUUGMEGWYJM-UHFFFAOYSA-N
MW455.82 g/mol
LogP4.00
Rot. Bonds6

About 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166628087) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166628087
Molecular FormulaC20H17ClF3N3O4
Molecular Weight455.82 g/mol
Exact Mass455.09
IUPAC Name2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIInChI=1S/C20H17ClF3N3O4/c1-19(2,17(28)29)31-16-8-3-12(9-15(16)21)10-27-18(30)26(11-25-27)14-6-4-13(5-7-14)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,28,29)
InChIKeyUOQFUUGMEGWYJM-UHFFFAOYSA-N
XLogP4.00
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

PPARalpha/delta agonist 1
CID 162423128
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-[2-Chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166626018
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-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
2-[2,6-Dimethyl-4-[[4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166627742
2-Methyl-2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-6-(trifluoromethyl)phenoxy]propanoic acid
CID 166627897
2-[2,6-Dichloro-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 166629593

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166628087) is 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is UOQFUUGMEGWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c1-19(2,17(28)29)31-16-8-3-12(9-15(16)21)10-27-18(30)26(11-25-27)14-6-4-13(5-7-14)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 455.82 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166628087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).