5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride

C26H35ClFN3O — CID 22718242

IUPAC5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C26H34FN3O.ClH/c1-22(2)26(21-28,23-7-4-3-5-8-23)13-6-14-29-15-17-30(18-16-29)19-20-31-25-11-9-24(27)10-12-25;/h3-5,7-12,22H,6,13-20H2,1-2H3;1H
InChIKeyGJGLNRHUXDAIPW-UHFFFAOYSA-N
MW460.04 g/mol
LogP5.14
Rot. Bonds10

About 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride

5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 22718242) has the molecular formula C26H35ClFN3O and a molecular weight of 460.04 g/mol. Its IUPAC name is 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID22718242
Molecular FormulaC26H35ClFN3O
Molecular Weight460.04 g/mol
Exact Mass459.25
IUPAC Name5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C26H34FN3O.ClH/c1-22(2)26(21-28,23-7-4-3-5-8-23)13-6-14-29-15-17-30(18-16-29)19-20-31-25-11-9-24(27)10-12-25;/h3-5,7-12,22H,6,13-20H2,1-2H3;1H
InChIKeyGJGLNRHUXDAIPW-UHFFFAOYSA-N
XLogP5.14
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.04
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride (CID 22718242) is 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride is CC(C)C(C#N)(CCCN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1.Cl.
What is the InChIKey of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is GJGLNRHUXDAIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O.ClH/c1-22(2)26(21-28,23-7-4-3-5-8-23)13-6-14-29-15-17-30(18-16-29)19-20-31-25-11-9-24(27)10-12-25;/h3-5,7-12,22H,6,13-20H2,1-2H3;1H.
What are the key properties of 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride?
5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 460.04 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 22718242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).