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

C26H21F6N5O4 — CID 15574966

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

3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one (PubChem CID 15574966) has the molecular formula C26H21F6N5O4 and a molecular weight of 581.47 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one
• PubChem CID: 15574966
• Molecular Formula: C26H21F6N5O4
• Molecular Weight: 581.47 g/mol
• Exact Mass: 581.15
• IUPAC Name: 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one
• SMILES: CC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)n1cncn1
• InChI: InChI=1S/C26H21F6N5O4/c1-24(2,13-39-20-9-3-16(11-34-20)25(27,28)29)22(38)23(37-15-33-14-36-37)41-19-7-5-18(6-8-19)40-21-10-4-17(12-35-21)26(30,31)32/h3-12,14-15,23H,13H2,1-2H3
• InChIKey: YRIQSSIKGYVUAR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.47
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one?

The IUPAC name of 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one (CID 15574966) is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one.

What is the SMILES notation for 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one?

The canonical SMILES for 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one is CC(C)(COc1ccc(C(F)(F)F)cn1)C(=O)C(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)n1cncn1.

What is the InChIKey of 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one?

The InChIKey is YRIQSSIKGYVUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O4/c1-24(2,13-39-20-9-3-16(11-34-20)25(27,28)29)22(38)23(37-15-33-14-36-37)41-19-7-5-18(6-8-19)40-21-10-4-17(12-35-21)26(30,31)32/h3-12,14-15,23H,13H2,1-2H3.

What are the key properties of 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one?

3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one has a molecular weight of 581.47 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]butan-2-one is sourced from PubChem (CID 15574966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).