4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile

C18H20FN5O — CID 51107143

IUPAC4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCC(c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C18H20FN5O/c1-12(18-21-17(22-25-18)14-3-4-14)23-6-8-24(9-7-23)16-5-2-13(11-20)10-15(16)19/h2,5,10,12,14H,3-4,6-9H2,1H3
InChIKeyABHVZTXHJWCEAR-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.84
Rot. Bonds4

About 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 51107143) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID51107143
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCC(c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cc2F)CC1
InChIInChI=1S/C18H20FN5O/c1-12(18-21-17(22-25-18)14-3-4-14)23-6-8-24(9-7-23)16-5-2-13(11-20)10-15(16)19/h2,5,10,12,14H,3-4,6-9H2,1H3
InChIKeyABHVZTXHJWCEAR-UHFFFAOYSA-N
XLogP2.84
TPSA69.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 51107143) is 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile is CC(c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is ABHVZTXHJWCEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-12(18-21-17(22-25-18)14-3-4-14)23-6-8-24(9-7-23)16-5-2-13(11-20)10-15(16)19/h2,5,10,12,14H,3-4,6-9H2,1H3.
What are the key properties of 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 341.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 51107143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).