[1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C36H33F6N3O9 — CID 57309537

IUPAC[1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)OON1CCCCCC1OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C36H33F6N3O9/c1-22(48-26-9-13-28(14-10-26)50-30-17-7-24(20-43-30)35(37,38)39)33(46)52-32-6-4-3-5-19-45(32)54-53-34(47)23(2)49-27-11-15-29(16-12-27)51-31-18-8-25(21-44-31)36(40,41)42/h7-18,20-23,32H,3-6,19H2,1-2H3
InChIKeyWUJKVQSGCFZLMP-UHFFFAOYSA-N
MW765.66 g/mol
LogP8.47
Rot. Bonds13

About [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

[1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 57309537) has the molecular formula C36H33F6N3O9 and a molecular weight of 765.66 g/mol. Its IUPAC name is [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID57309537
Molecular FormulaC36H33F6N3O9
Molecular Weight765.66 g/mol
Exact Mass765.21
IUPAC Name[1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)OON1CCCCCC1OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C36H33F6N3O9/c1-22(48-26-9-13-28(14-10-26)50-30-17-7-24(20-43-30)35(37,38)39)33(46)52-32-6-4-3-5-19-45(32)54-53-34(47)23(2)49-27-11-15-29(16-12-27)51-31-18-8-25(21-44-31)36(40,41)42/h7-18,20-23,32H,3-6,19H2,1-2H3
InChIKeyWUJKVQSGCFZLMP-UHFFFAOYSA-N
XLogP8.47
TPSA127.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.66
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate 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 [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 57309537) is [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)OON1CCCCCC1OC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is WUJKVQSGCFZLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6N3O9/c1-22(48-26-9-13-28(14-10-26)50-30-17-7-24(20-43-30)35(37,38)39)33(46)52-32-6-4-3-5-19-45(32)54-53-34(47)23(2)49-27-11-15-29(16-12-27)51-31-18-8-25(21-44-31)36(40,41)42/h7-18,20-23,32H,3-6,19H2,1-2H3.
What are the key properties of [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 765.66 g/mol, XLogP of 8.47, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoylperoxy]azepan-2-yl] 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 57309537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).