3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C19H19F3N4O2 — CID 15954646

IUPAC3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(CCCOc2cc(C)c(-c3noc(C(F)(F)F)n3)c(C)c2)nn1
InChIInChI=1S/C19H19F3N4O2/c1-11-9-15(27-8-4-5-14-7-6-13(3)24-25-14)10-12(2)16(11)17-23-18(28-26-17)19(20,21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyCLFPXBCHWHOEDD-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.48
Rot. Bonds6

About 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 15954646) has the molecular formula C19H19F3N4O2 and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID15954646
Molecular FormulaC19H19F3N4O2
Molecular Weight392.38 g/mol
Exact Mass392.15
IUPAC Name3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1ccc(CCCOc2cc(C)c(-c3noc(C(F)(F)F)n3)c(C)c2)nn1
InChIInChI=1S/C19H19F3N4O2/c1-11-9-15(27-8-4-5-14-7-6-13(3)24-25-14)10-12(2)16(11)17-23-18(28-26-17)19(20,21)22/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyCLFPXBCHWHOEDD-UHFFFAOYSA-N
XLogP4.48
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.48
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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Related Compounds

3-[4-[3-[6-(methoxymethyl)pyridazin-3-yl]propoxy]-2,6-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 15954678
3-[2,6-dimethyl-4-[3-(5-methylpyridazin-3-yl)propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 15954666
3-[4-[3-[6-(methoxymethyl)-3-pyridinyl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19082054
3-[3,5-dimethyl-4-[3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582586
3-[3,5-dimethyl-4-(4-pyridin-3-ylbutoxy)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19082061
3-[3,5-dimethyl-4-[3-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71581777
3-[3,5-dimethyl-4-[3-(3-phenyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162667897
3-[4-[3-[3-[2-[2-[[4-[2-[2-[[5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-1,2-oxazol-3-yl]methoxy]ethoxy]ethoxymethyl]phenyl]methoxy]ethoxy]ethoxymethyl]-1,2-oxazol-5-yl]propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 11170674
3-[3,5-dimethyl-4-[2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582446
3-[4-[3-(2,6-dichloro-4-methylphenoxy)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449151
3-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-6-methylpyridazine
CID 15954642
3-[3,5-dimethyl-4-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]ethoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 71582280

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 15954646) is 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1ccc(CCCOc2cc(C)c(-c3noc(C(F)(F)F)n3)c(C)c2)nn1.
What is the InChIKey of 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is CLFPXBCHWHOEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2/c1-11-9-15(27-8-4-5-14-7-6-13(3)24-25-14)10-12(2)16(11)17-23-18(28-26-17)19(20,21)22/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 392.38 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[3-(6-methylpyridazin-3-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 15954646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).