5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

C9H11F3N4O — CID 171533011

IUPAC5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1noc(CN2CC3(CNC3)C2)n1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)7-14-6(17-15-7)1-16-4-8(5-16)2-13-3-8/h13H,1-5H2
InChIKeyQKRAICHCICQWAO-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.49
Rot. Bonds2

About 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 171533011) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID171533011
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1noc(CN2CC3(CNC3)C2)n1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)7-14-6(17-15-7)1-16-4-8(5-16)2-13-3-8/h13H,1-5H2
InChIKeyQKRAICHCICQWAO-UHFFFAOYSA-N
XLogP0.49
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 171533011) is 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1noc(CN2CC3(CNC3)C2)n1.
What is the InChIKey of 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is QKRAICHCICQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)7-14-6(17-15-7)1-16-4-8(5-16)2-13-3-8/h13H,1-5H2.
What are the key properties of 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 248.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 171533011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).