3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C20H19F5N4O2 — CID 15341412

IUPAC3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1ccc(C(C)(F)F)nn1
InChIInChI=1S/C20H19F5N4O2/c1-11-9-13(17-26-18(31-29-17)20(23,24)25)10-12(2)16(11)30-8-4-5-14-6-7-15(28-27-14)19(3,21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyOFRVBWFBQMAFHN-UHFFFAOYSA-N
MW442.39 g/mol
LogP5.29
Rot. Bonds7

About 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 15341412) has the molecular formula C20H19F5N4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID15341412
Molecular FormulaC20H19F5N4O2
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1ccc(C(C)(F)F)nn1
InChIInChI=1S/C20H19F5N4O2/c1-11-9-13(17-26-18(31-29-17)20(23,24)25)10-12(2)16(11)30-8-4-5-14-6-7-15(28-27-14)19(3,21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyOFRVBWFBQMAFHN-UHFFFAOYSA-N
XLogP5.29
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 15341412) is 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1ccc(C(C)(F)F)nn1.
What is the InChIKey of 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is OFRVBWFBQMAFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O2/c1-11-9-13(17-26-18(31-29-17)20(23,24)25)10-12(2)16(11)30-8-4-5-14-6-7-15(28-27-14)19(3,21)22/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 442.39 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[6-(1,1-difluoroethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 15341412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).