3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole

C16H19F3N4O3 — CID 120958537

IUPAC3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(COc2ccccc2OCC(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O3/c1-23-7-6-20-8-11(23)15-21-14(26-22-15)9-24-12-4-2-3-5-13(12)25-10-16(17,18)19/h2-5,11,20H,6-10H2,1H3
InChIKeySVMHYWDTKRNYRU-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.17
Rot. Bonds6

About 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole (PubChem CID 120958537) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
PubChem CID120958537
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(COc2ccccc2OCC(F)(F)F)n1
InChIInChI=1S/C16H19F3N4O3/c1-23-7-6-20-8-11(23)15-21-14(26-22-15)9-24-12-4-2-3-5-13(12)25-10-16(17,18)19/h2-5,11,20H,6-10H2,1H3
InChIKeySVMHYWDTKRNYRU-UHFFFAOYSA-N
XLogP2.17
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole (CID 120958537) is 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole is CN1CCNCC1c1noc(COc2ccccc2OCC(F)(F)F)n1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole?
The InChIKey is SVMHYWDTKRNYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3/c1-23-7-6-20-8-11(23)15-21-14(26-22-15)9-24-12-4-2-3-5-13(12)25-10-16(17,18)19/h2-5,11,20H,6-10H2,1H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole has a molecular weight of 372.35 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[[2-(2,2,2-trifluoroethoxy)phenoxy]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 120958537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).