1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine

C24H21F4N3O2S — CID 91664365

IUPAC1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine
SMILESO=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C24H21F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h1-10,15-17H,11-14H2/b2-1+
InChIKeyYWPJEUFWPODNLT-OWOJBTEDSA-N
MW491.51 g/mol
LogP5.03
Rot. Bonds5

About 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine

1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine (PubChem CID 91664365) has the molecular formula C24H21F4N3O2S and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine.

Molecular Properties

Compound Name1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine
PubChem CID91664365
Molecular FormulaC24H21F4N3O2S
Molecular Weight491.51 g/mol
Exact Mass491.13
IUPAC Name1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine
SMILESO=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIInChI=1S/C24H21F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h1-10,15-17H,11-14H2/b2-1+
InChIKeyYWPJEUFWPODNLT-OWOJBTEDSA-N
XLogP5.03
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
The IUPAC name of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine (CID 91664365) is 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine.
What is the SMILES notation for 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
The canonical SMILES for 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine is O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
The InChIKey is YWPJEUFWPODNLT-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H21F4N3O2S/c25-22-16-19(15-21(17-22)20-7-9-29-10-8-20)2-1-18-3-5-23(6-4-18)30-11-13-31(14-12-30)34(32,33)24(26,27)28/h1-10,15-17H,11-14H2/b2-1+.
What are the key properties of 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine?
1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine has a molecular weight of 491.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(3-fluoro-5-pyridin-4-ylphenyl)ethenyl]phenyl]-4-(trifluoromethylsulfonyl)piperazine is sourced from PubChem (CID 91664365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).