2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile

C18H22FN5O — CID 42960389

IUPAC2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC(C)c1noc(C(C)N2CCN(c3cccc(F)c3C#N)CC2)n1
InChIInChI=1S/C18H22FN5O/c1-12(2)17-21-18(25-22-17)13(3)23-7-9-24(10-8-23)16-6-4-5-15(19)14(16)11-20/h4-6,12-13H,7-10H2,1-3H3
InChIKeyNWIGUBJIONBOMD-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.09
Rot. Bonds4

About 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile

2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 42960389) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID42960389
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC(C)c1noc(C(C)N2CCN(c3cccc(F)c3C#N)CC2)n1
InChIInChI=1S/C18H22FN5O/c1-12(2)17-21-18(25-22-17)13(3)23-7-9-24(10-8-23)16-6-4-5-15(19)14(16)11-20/h4-6,12-13H,7-10H2,1-3H3
InChIKeyNWIGUBJIONBOMD-UHFFFAOYSA-N
XLogP3.09
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile (CID 42960389) is 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile is CC(C)c1noc(C(C)N2CCN(c3cccc(F)c3C#N)CC2)n1.
What is the InChIKey of 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is NWIGUBJIONBOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-12(2)17-21-18(25-22-17)13(3)23-7-9-24(10-8-23)16-6-4-5-15(19)14(16)11-20/h4-6,12-13H,7-10H2,1-3H3.
What are the key properties of 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 343.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 42960389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).