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

C21H17F6N3O4 — CID 166625361

IUPAC2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F6N3O4/c1-19(2,17(31)32)34-16-8-3-12(9-15(16)21(25,26)27)10-30-18(33)29(11-28-30)14-6-4-13(5-7-14)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,31,32)
InChIKeyUDURFPMCOBALGE-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.36
Rot. Bonds6

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

2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 166625361) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID166625361
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F6N3O4/c1-19(2,17(31)32)34-16-8-3-12(9-15(16)21(25,26)27)10-30-18(33)29(11-28-30)14-6-4-13(5-7-14)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,31,32)
InChIKeyUDURFPMCOBALGE-UHFFFAOYSA-N
XLogP4.36
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid (CID 166625361) is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid is CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is UDURFPMCOBALGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c1-19(2,17(31)32)34-16-8-3-12(9-15(16)21(25,26)27)10-30-18(33)29(11-28-30)14-6-4-13(5-7-14)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,31,32).
What are the key properties of 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid?
2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 489.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 166625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).