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

C25H24FN3O — CID 121481863

IUPAC1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1
InChIInChI=1S/C25H24FN3O/c1-19(30)28-11-13-29(14-12-28)25-8-6-20(7-9-25)4-5-21-15-23(17-24(26)16-21)22-3-2-10-27-18-22/h2-10,15-18H,11-14H2,1H3/b5-4+
InChIKeyYFSDSNCCBLHWSK-SNAWJCMRSA-N
MW401.49 g/mol
LogP4.73
Rot. Bonds4

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

1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 121481863) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID121481863
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1
InChIInChI=1S/C25H24FN3O/c1-19(30)28-11-13-29(14-12-28)25-8-6-20(7-9-25)4-5-21-15-23(17-24(26)16-21)22-3-2-10-27-18-22/h2-10,15-18H,11-14H2,1H3/b5-4+
InChIKeyYFSDSNCCBLHWSK-SNAWJCMRSA-N
XLogP4.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone (CID 121481863) is 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4cccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is YFSDSNCCBLHWSK-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-19(30)28-11-13-29(14-12-28)25-8-6-20(7-9-25)4-5-21-15-23(17-24(26)16-21)22-3-2-10-27-18-22/h2-10,15-18H,11-14H2,1H3/b5-4+.
What are the key properties of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 401.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-3-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).