3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one

C26H23F3N4O3 — CID 15574965

IUPAC3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1
InChIInChI=1S/C26H23F3N4O3/c1-25(2,15-35-22-13-10-20(14-31-22)26(27,28)29)23(34)24(33-17-30-16-32-33)36-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-14,16-17,24H,15H2,1-2H3
InChIKeyWITWNWMZJJBRFF-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.61
Rot. Bonds9

About 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one

3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one (PubChem CID 15574965) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
PubChem CID15574965
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one
SMILESCC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1
InChIInChI=1S/C26H23F3N4O3/c1-25(2,15-35-22-13-10-20(14-31-22)26(27,28)29)23(34)24(33-17-30-16-32-33)36-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-14,16-17,24H,15H2,1-2H3
InChIKeyWITWNWMZJJBRFF-UHFFFAOYSA-N
XLogP5.61
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one (CID 15574965) is 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one is CC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1.
What is the InChIKey of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
The InChIKey is WITWNWMZJJBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-25(2,15-35-22-13-10-20(14-31-22)26(27,28)29)23(34)24(33-17-30-16-32-33)36-21-11-8-19(9-12-21)18-6-4-3-5-7-18/h3-14,16-17,24H,15H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one?
3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one has a molecular weight of 496.49 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-one is sourced from PubChem (CID 15574965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).