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

C20H22F2N4O3 — CID 15341411

IUPAC5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
SMILESCOCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)nn1
InChIInChI=1S/C20H22F2N4O3/c1-12-9-14(19-23-20(18(21)22)29-26-19)10-13(2)17(12)28-8-4-5-15-6-7-16(11-27-3)25-24-15/h6-7,9-10,18H,4-5,8,11H2,1-3H3
InChIKeyDQCBZXGSXWGOJM-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.24
Rot. Bonds9

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

5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole (PubChem CID 15341411) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
PubChem CID15341411
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
SMILESCOCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)nn1
InChIInChI=1S/C20H22F2N4O3/c1-12-9-14(19-23-20(18(21)22)29-26-19)10-13(2)17(12)28-8-4-5-15-6-7-16(11-27-3)25-24-15/h6-7,9-10,18H,4-5,8,11H2,1-3H3
InChIKeyDQCBZXGSXWGOJM-UHFFFAOYSA-N
XLogP4.24
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.24
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 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole (CID 15341411) is 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole is COCc1ccc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)nn1.
What is the InChIKey of 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
The InChIKey is DQCBZXGSXWGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-12-9-14(19-23-20(18(21)22)29-26-19)10-13(2)17(12)28-8-4-5-15-6-7-16(11-27-3)25-24-15/h6-7,9-10,18H,4-5,8,11H2,1-3H3.
What are the key properties of 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole has a molecular weight of 404.42 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15341411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).