3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole

C11H17F3N4O2 — CID 103211775

IUPAC3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COCCc1nc(CN2CCNCC2)no1
InChIInChI=1S/C11H17F3N4O2/c12-11(13,14)8-19-6-1-10-16-9(17-20-10)7-18-4-2-15-3-5-18/h15H,1-8H2
InChIKeyOABSXYPNOWXVGS-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.60
Rot. Bonds6

About 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole

3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103211775) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103211775
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COCCc1nc(CN2CCNCC2)no1
InChIInChI=1S/C11H17F3N4O2/c12-11(13,14)8-19-6-1-10-16-9(17-20-10)7-18-4-2-15-3-5-18/h15H,1-8H2
InChIKeyOABSXYPNOWXVGS-UHFFFAOYSA-N
XLogP0.60
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
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 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103211775) is 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is FC(F)(F)COCCc1nc(CN2CCNCC2)no1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is OABSXYPNOWXVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c12-11(13,14)8-19-6-1-10-16-9(17-20-10)7-18-4-2-15-3-5-18/h15H,1-8H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 294.28 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103211775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).