3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole

C17H17F3N4O — CID 66892702

IUPAC3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)C1CC(Cc2nc(-c3cnccn3)no2)C2=C1CCCC2
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)13-7-10(11-3-1-2-4-12(11)13)8-15-23-16(24-25-15)14-9-21-5-6-22-14/h5-6,9-10,13H,1-4,7-8H2
InChIKeyIVABIIZUXIHPOX-UHFFFAOYSA-N
MW350.34 g/mol
LogP4.14
Rot. Bonds3

About 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole

3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 66892702) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID66892702
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)C1CC(Cc2nc(-c3cnccn3)no2)C2=C1CCCC2
InChIInChI=1S/C17H17F3N4O/c18-17(19,20)13-7-10(11-3-1-2-4-12(11)13)8-15-23-16(24-25-15)14-9-21-5-6-22-14/h5-6,9-10,13H,1-4,7-8H2
InChIKeyIVABIIZUXIHPOX-UHFFFAOYSA-N
XLogP4.14
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole (CID 66892702) is 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)C1CC(Cc2nc(-c3cnccn3)no2)C2=C1CCCC2.
What is the InChIKey of 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IVABIIZUXIHPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c18-17(19,20)13-7-10(11-3-1-2-4-12(11)13)8-15-23-16(24-25-15)14-9-21-5-6-22-14/h5-6,9-10,13H,1-4,7-8H2.
What are the key properties of 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole?
3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 350.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazin-2-yl-5-[[3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66892702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).