1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C11H15F3N4O2 — CID 116808831

IUPAC1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N2CCN(C)CC2)no1
InChIInChI=1S/C11H15F3N4O2/c1-7(8(19)11(12,13)14)9-15-10(16-20-9)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3
InChIKeyGYLRJAOENYDASA-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.06
Rot. Bonds3

About 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 116808831) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID116808831
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N2CCN(C)CC2)no1
InChIInChI=1S/C11H15F3N4O2/c1-7(8(19)11(12,13)14)9-15-10(16-20-9)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3
InChIKeyGYLRJAOENYDASA-UHFFFAOYSA-N
XLogP1.06
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 116808831) is 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C(=O)C(F)(F)F)c1nc(N2CCN(C)CC2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is GYLRJAOENYDASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-7(8(19)11(12,13)14)9-15-10(16-20-9)18-5-3-17(2)4-6-18/h7H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 292.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 116808831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).