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

C22H22F3N3O5 — CID 162423128

IUPAC2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)
InChIKeyIUEFKAHLCBNPMM-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.84
Rot. Bonds7

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

2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 162423128) has the molecular formula C22H22F3N3O5 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID162423128
Molecular FormulaC22H22F3N3O5
Molecular Weight465.43 g/mol
Exact Mass465.15
IUPAC Name2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30)
InChIKeyIUEFKAHLCBNPMM-UHFFFAOYSA-N
XLogP3.84
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 162423128) is 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IUEFKAHLCBNPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5/c1-13-9-15(10-14(2)18(13)33-21(3,4)19(29)30)11-28-20(31)27(12-26-28)16-5-7-17(8-6-16)32-22(23,24)25/h5-10,12H,11H2,1-4H3,(H,29,30).
What are the key properties of 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 465.43 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 162423128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).