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

C21H17F6N3O5 — CID 166626082

IUPAC2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F6N3O5/c1-19(2,17(31)32)34-15-8-3-12(9-16(15)35-21(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)
InChIKeyRXCJBOZPDOSQHL-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.24
Rot. Bonds7

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

2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid (PubChem CID 166626082) has the molecular formula C21H17F6N3O5 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
PubChem CID166626082
Molecular FormulaC21H17F6N3O5
Molecular Weight505.37 g/mol
Exact Mass505.11
IUPAC Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F6N3O5/c1-19(2,17(31)32)34-15-8-3-12(9-16(15)35-21(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)
InChIKeyRXCJBOZPDOSQHL-UHFFFAOYSA-N
XLogP4.24
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]propanoic acid (CID 166626082) is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenoxy]propanoic acid is CC(C)(Oc1ccc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1OC(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-(trifluoromethoxy)phenoxy]propanoic acid?
The InChIKey is RXCJBOZPDOSQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O5/c1-19(2,17(31)32)34-15-8-3-12(9-16(15)35-21(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-(trifluoromethoxy)phenoxy]propanoic acid?
2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid has a molecular weight of 505.37 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(trifluoromethoxy)phenoxy]propanoic acid is sourced from PubChem (CID 166626082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).