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

C25H24FN3O — CID 122439267

IUPAC1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H24FN3O/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/h2-11,16-18H,12-15H2,1H3/b3-2+
InChIKeyBYVNLFVVHPQJKJ-NSCUHMNNSA-N
MW401.49 g/mol
LogP4.73
Rot. Bonds4

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

1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 122439267) 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-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone
PubChem CID122439267
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIInChI=1S/C25H24FN3O/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/h2-11,16-18H,12-15H2,1H3/b3-2+
InChIKeyBYVNLFVVHPQJKJ-NSCUHMNNSA-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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Related Compounds

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CID 6436051
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CID 121481838
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CID 524022
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CID 25107520
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CID 5942248
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CID 9869764
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CID 9974344

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone (CID 122439267) is 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is BYVNLFVVHPQJKJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H24FN3O/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/h2-11,16-18H,12-15H2,1H3/b3-2+.
What are the key properties of 1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[(E)-2-(3-fluoro-5-pyridin-4-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-4-ylphenyl)ethenyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122439267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).