2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid

C22H22F3N3O4 — CID 11293845

IUPAC2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid
SMILESCc1cc(OC(C)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H22F3N3O4/c1-12-11-16(9-10-17(12)32-21(3,4)20(29)30)31-13(2)18-26-19(28-27-18)14-5-7-15(8-6-14)22(23,24)25/h5-11,13H,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyMOKSVGFYJWNLRY-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.18
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid (PubChem CID 11293845) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid
PubChem CID11293845
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid
SMILESCc1cc(OC(C)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C22H22F3N3O4/c1-12-11-16(9-10-17(12)32-21(3,4)20(29)30)31-13(2)18-26-19(28-27-18)14-5-7-15(8-6-14)22(23,24)25/h5-11,13H,1-4H3,(H,29,30)(H,26,27,28)
InChIKeyMOKSVGFYJWNLRY-UHFFFAOYSA-N
XLogP5.18
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid (CID 11293845) is 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid is Cc1cc(OC(C)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid?
The InChIKey is MOKSVGFYJWNLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-12-11-16(9-10-17(12)32-21(3,4)20(29)30)31-13(2)18-26-19(28-27-18)14-5-7-15(8-6-14)22(23,24)25/h5-11,13H,1-4H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid has a molecular weight of 449.43 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 11293845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).