4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one

C15H16F2N4O2 — CID 124621028

IUPAC4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1noc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C15H16F2N4O2/c1-15(2)14(22)18-5-6-21(15)8-12-19-13(23-20-12)10-4-3-9(16)7-11(10)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)
InChIKeyROQOXWOECHFTSL-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.73
Rot. Bonds3

About 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one

4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 124621028) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one
PubChem CID124621028
Molecular FormulaC15H16F2N4O2
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1noc(-c2ccc(F)cc2F)n1
InChIInChI=1S/C15H16F2N4O2/c1-15(2)14(22)18-5-6-21(15)8-12-19-13(23-20-12)10-4-3-9(16)7-11(10)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22)
InChIKeyROQOXWOECHFTSL-UHFFFAOYSA-N
XLogP1.73
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one (CID 124621028) is 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1noc(-c2ccc(F)cc2F)n1.
What is the InChIKey of 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is ROQOXWOECHFTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c1-15(2)14(22)18-5-6-21(15)8-12-19-13(23-20-12)10-4-3-9(16)7-11(10)17/h3-4,7H,5-6,8H2,1-2H3,(H,18,22).
What are the key properties of 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one?
4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 322.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 124621028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).