1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone

C25H26FN3O — CID 121481844

IUPAC1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H26FN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h4-11,16-18H,2-3,12-15H2,1H3
InChIKeyZQXYJRUCSPIKLC-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.34
Rot. Bonds5

About 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 121481844) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
PubChem CID121481844
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H26FN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h4-11,16-18H,2-3,12-15H2,1H3
InChIKeyZQXYJRUCSPIKLC-UHFFFAOYSA-N
XLogP4.34
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone (CID 121481844) is 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZQXYJRUCSPIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-19(30)28-12-14-29(15-13-28)25-6-4-20(5-7-25)2-3-21-16-23(18-24(26)17-21)22-8-10-27-11-9-22/h4-11,16-18H,2-3,12-15H2,1H3.
What are the key properties of 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 403.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3-fluoro-5-pyridin-4-ylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121481844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).