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

C21H19ClF3N3O4 — CID 166626018

IUPAC2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H19ClF3N3O4/c1-12-8-13(9-16(22)17(12)32-20(2,3)18(29)30)10-28-19(31)27(11-26-28)15-6-4-14(5-7-15)21(23,24)25/h4-9,11H,10H2,1-3H3,(H,29,30)
InChIKeyUBOFTDCGWGIPEN-UHFFFAOYSA-N
MW469.85 g/mol
LogP4.30
Rot. Bonds6

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

2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166626018) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is 2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166626018
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC Name2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O
InChIInChI=1S/C21H19ClF3N3O4/c1-12-8-13(9-16(22)17(12)32-20(2,3)18(29)30)10-28-19(31)27(11-26-28)15-6-4-14(5-7-15)21(23,24)25/h4-9,11H,10H2,1-3H3,(H,29,30)
InChIKeyUBOFTDCGWGIPEN-UHFFFAOYSA-N
XLogP4.30
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methyl-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-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166626018) is 2-[2-chloro-6-methyl-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-6-methyl-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-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is UBOFTDCGWGIPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-12-8-13(9-16(22)17(12)32-20(2,3)18(29)30)10-28-19(31)27(11-26-28)15-6-4-14(5-7-15)21(23,24)25/h4-9,11H,10H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 469.85 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166626018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).