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

C21H17F6N3O6 — CID 166634910

IUPAC2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F6N3O6/c1-19(2,17(31)32)35-15-8-3-12(9-16(15)36-21(25,26)27)10-30-18(33)29(11-28-30)13-4-6-14(7-5-13)34-20(22,23)24/h3-9,11H,10H2,1-2H3,(H,31,32)
InChIKeySFWLKZJNLNIABS-UHFFFAOYSA-N
MW521.37 g/mol
LogP4.12
Rot. Bonds8

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

2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid (PubChem CID 166634910) has the molecular formula C21H17F6N3O6 and a molecular weight of 521.37 g/mol. Its IUPAC name is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
PubChem CID166634910
Molecular FormulaC21H17F6N3O6
Molecular Weight521.37 g/mol
Exact Mass521.10
IUPAC Name2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1OC(F)(F)F)C(=O)O
InChIInChI=1S/C21H17F6N3O6/c1-19(2,17(31)32)35-15-8-3-12(9-16(15)36-21(25,26)27)10-30-18(33)29(11-28-30)13-4-6-14(7-5-13)34-20(22,23)24/h3-9,11H,10H2,1-2H3,(H,31,32)
InChIKeySFWLKZJNLNIABS-UHFFFAOYSA-N
XLogP4.12
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-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-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-Dimethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methoxy]phenoxy]-2-methylpropanoic acid
CID 166629337
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-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid (CID 166634910) is 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid is CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(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-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid?
The InChIKey is SFWLKZJNLNIABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O6/c1-19(2,17(31)32)35-15-8-3-12(9-16(15)36-21(25,26)27)10-30-18(33)29(11-28-30)13-4-6-14(7-5-13)34-20(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-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid?
2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid has a molecular weight of 521.37 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethoxy)phenoxy]propanoic acid is sourced from PubChem (CID 166634910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).