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

C17H20FN5O — CID 51107150

IUPAC3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCC(C)c1noc(CN2CCN(c3ccc(C#N)cc3F)CC2)n1
InChIInChI=1S/C17H20FN5O/c1-12(2)17-20-16(24-21-17)11-22-5-7-23(8-6-22)15-4-3-13(10-19)9-14(15)18/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyJTRBMQUYBAYFFG-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.53
Rot. Bonds4

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

3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 51107150) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID51107150
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCC(C)c1noc(CN2CCN(c3ccc(C#N)cc3F)CC2)n1
InChIInChI=1S/C17H20FN5O/c1-12(2)17-20-16(24-21-17)11-22-5-7-23(8-6-22)15-4-3-13(10-19)9-14(15)18/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyJTRBMQUYBAYFFG-UHFFFAOYSA-N
XLogP2.53
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile (CID 51107150) is 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile is CC(C)c1noc(CN2CCN(c3ccc(C#N)cc3F)CC2)n1.
What is the InChIKey of 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is JTRBMQUYBAYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-12(2)17-20-16(24-21-17)11-22-5-7-23(8-6-22)15-4-3-13(10-19)9-14(15)18/h3-4,9,12H,5-8,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 329.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 51107150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).