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

C20H16F5N3O4 — CID 166626719

IUPAC2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIInChI=1S/C20H16F5N3O4/c1-19(2,17(29)30)32-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)13-5-3-12(4-6-13)20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyGQXKOINOVGJLTK-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.62
Rot. Bonds6

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

2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166626719) has the molecular formula C20H16F5N3O4 and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166626719
Molecular FormulaC20H16F5N3O4
Molecular Weight457.36 g/mol
Exact Mass457.11
IUPAC Name2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIInChI=1S/C20H16F5N3O4/c1-19(2,17(29)30)32-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)13-5-3-12(4-6-13)20(23,24)25/h3-8,10H,9H2,1-2H3,(H,29,30)
InChIKeyGQXKOINOVGJLTK-UHFFFAOYSA-N
XLogP3.62
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166626719) is 2-[2,6-difluoro-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-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1F)C(=O)O.
What is the InChIKey of 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is GQXKOINOVGJLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O4/c1-19(2,17(29)30)32-16-14(21)7-11(8-15(16)22)9-28-18(31)27(10-26-28)13-5-3-12(4-6-13)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-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 457.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166626719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).