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

C24H26F3N3O4 — CID 166625971

IUPAC2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
InChIInChI=1S/C24H26F3N3O4/c1-5-16-11-15(12-17(6-2)20(16)34-23(3,4)21(31)32)13-30-22(33)29(14-28-30)19-9-7-18(8-10-19)24(25,26)27/h7-12,14H,5-6,13H2,1-4H3,(H,31,32)
InChIKeyDBIJUSHPPNXUIM-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.47
Rot. Bonds8

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

2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 166625971) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID166625971
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
InChIInChI=1S/C24H26F3N3O4/c1-5-16-11-15(12-17(6-2)20(16)34-23(3,4)21(31)32)13-30-22(33)29(14-28-30)19-9-7-18(8-10-19)24(25,26)27/h7-12,14H,5-6,13H2,1-4H3,(H,31,32)
InChIKeyDBIJUSHPPNXUIM-UHFFFAOYSA-N
XLogP4.47
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid (CID 166625971) is 2-[2,6-diethyl-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-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is CCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is DBIJUSHPPNXUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-5-16-11-15(12-17(6-2)20(16)34-23(3,4)21(31)32)13-30-22(33)29(14-28-30)19-9-7-18(8-10-19)24(25,26)27/h7-12,14H,5-6,13H2,1-4H3,(H,31,32).
What are the key properties of 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 477.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166625971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).