3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile

C15H15F2N5O — CID 128977795

IUPAC3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile
SMILESCc1noc(C2CN(c3c(F)cc(C#N)cc3F)CCN2C)n1
InChIInChI=1S/C15H15F2N5O/c1-9-19-15(23-20-9)13-8-22(4-3-21(13)2)14-11(16)5-10(7-18)6-12(14)17/h5-6,13H,3-4,8H2,1-2H3
InChIKeyXIMZORPLYFGDQR-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.02
Rot. Bonds2

About 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile

3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile (PubChem CID 128977795) has the molecular formula C15H15F2N5O and a molecular weight of 319.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile
PubChem CID128977795
Molecular FormulaC15H15F2N5O
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile
SMILESCc1noc(C2CN(c3c(F)cc(C#N)cc3F)CCN2C)n1
InChIInChI=1S/C15H15F2N5O/c1-9-19-15(23-20-9)13-8-22(4-3-21(13)2)14-11(16)5-10(7-18)6-12(14)17/h5-6,13H,3-4,8H2,1-2H3
InChIKeyXIMZORPLYFGDQR-UHFFFAOYSA-N
XLogP2.02
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S)-4-(3,5-dichloro-2-pyridinyl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129491457
5-[(2S)-4-(3,6-dimethylpyrazin-2-yl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129482979
3-methyl-5-(1-methyl-4-pyrazin-2-ylpiperazin-2-yl)-1,2,4-oxadiazole
CID 136541538
5-methyl-4-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazine-1-carbonyl]furan-2-carbonitrile
CID 129484260
5,6-diethyl-3-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 129482170
5-chloro-6-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]pyrimidin-4-amine
CID 129482195
(4-chloro-2-fluorophenyl)-[(3R)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129484977
5-[(2S)-4-(6-methoxy-2,5-dimethylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-3-methyl-1,2,4-oxadiazole
CID 129483087
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
2-(2,4-difluorophenyl)-1-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]ethanone
CID 128981752
(3,5-difluoro-2-pyridinyl)-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129484206
(4-fluoro-2-methylphenyl)-[(3S)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129491580

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile (CID 128977795) is 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile is Cc1noc(C2CN(c3c(F)cc(C#N)cc3F)CCN2C)n1.
What is the InChIKey of 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile?
The InChIKey is XIMZORPLYFGDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N5O/c1-9-19-15(23-20-9)13-8-22(4-3-21(13)2)14-11(16)5-10(7-18)6-12(14)17/h5-6,13H,3-4,8H2,1-2H3.
What are the key properties of 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile?
3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile has a molecular weight of 319.32 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 128977795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).