5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole

C18H18F2N4O2 — CID 15341408

IUPAC5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)F)n2)cc(C)c1OCCCc1cccnn1
InChIInChI=1S/C18H18F2N4O2/c1-11-9-13(17-22-18(16(19)20)26-24-17)10-12(2)15(11)25-8-4-6-14-5-3-7-21-23-14/h3,5,7,9-10,16H,4,6,8H2,1-2H3
InChIKeyTVXSFHPPNCQEPI-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.09
Rot. Bonds7

About 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole

5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 15341408) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole
PubChem CID15341408
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)F)n2)cc(C)c1OCCCc1cccnn1
InChIInChI=1S/C18H18F2N4O2/c1-11-9-13(17-22-18(16(19)20)26-24-17)10-12(2)15(11)25-8-4-6-14-5-3-7-21-23-14/h3,5,7,9-10,16H,4,6,8H2,1-2H3
InChIKeyTVXSFHPPNCQEPI-UHFFFAOYSA-N
XLogP4.09
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.09
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 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole (CID 15341408) is 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)F)n2)cc(C)c1OCCCc1cccnn1.
What is the InChIKey of 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is TVXSFHPPNCQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-11-9-13(17-22-18(16(19)20)26-24-17)10-12(2)15(11)25-8-4-6-14-5-3-7-21-23-14/h3,5,7,9-10,16H,4,6,8H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 360.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[3,5-dimethyl-4-(3-pyridazin-3-ylpropoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15341408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).