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

C20H21F3N4O3 — CID 15954678

IUPAC3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCc1ccc(CCCOc2cc(C)c(-c3noc(C(F)(F)F)n3)c(C)c2)nn1
InChIInChI=1S/C20H21F3N4O3/c1-12-9-16(29-8-4-5-14-6-7-15(11-28-3)26-25-14)10-13(2)17(12)18-24-19(30-27-18)20(21,22)23/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyDVDNLFJLXDHFSD-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.32
Rot. Bonds8

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

3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 15954678) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID15954678
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOCc1ccc(CCCOc2cc(C)c(-c3noc(C(F)(F)F)n3)c(C)c2)nn1
InChIInChI=1S/C20H21F3N4O3/c1-12-9-16(29-8-4-5-14-6-7-15(11-28-3)26-25-14)10-13(2)17(12)18-24-19(30-27-18)20(21,22)23/h6-7,9-10H,4-5,8,11H2,1-3H3
InChIKeyDVDNLFJLXDHFSD-UHFFFAOYSA-N
XLogP4.32
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 15954678) is 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is COCc1ccc(CCCOc2cc(C)c(-c3noc(C(F)(F)F)n3)c(C)c2)nn1.
What is the InChIKey of 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is DVDNLFJLXDHFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-12-9-16(29-8-4-5-14-6-7-15(11-28-3)26-25-14)10-13(2)17(12)18-24-19(30-27-18)20(21,22)23/h6-7,9-10H,4-5,8,11H2,1-3H3.
What are the key properties of 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 422.41 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 15954678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).