(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C26H18F5NO3S — CID 162675197

IUPAC(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C26H18F5NO3S/c27-22-5-1-3-17(13-22)11-19-15-32(16-20(25(19)33)12-18-4-2-6-23(28)14-18)36(34,35)24-9-7-21(8-10-24)26(29,30)31/h1-14H,15-16H2/b19-11+,20-12+
InChIKeyUIPIEVZVQXVREV-AYKLPDECSA-N
MW519.49 g/mol
LogP5.72
Rot. Bonds4

About (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 162675197) has the molecular formula C26H18F5NO3S and a molecular weight of 519.49 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID162675197
Molecular FormulaC26H18F5NO3S
Molecular Weight519.49 g/mol
Exact Mass519.09
IUPAC Name(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1cccc(F)c1
InChIInChI=1S/C26H18F5NO3S/c27-22-5-1-3-17(13-22)11-19-15-32(16-20(25(19)33)12-18-4-2-6-23(28)14-18)36(34,35)24-9-7-21(8-10-24)26(29,30)31/h1-14H,15-16H2/b19-11+,20-12+
InChIKeyUIPIEVZVQXVREV-AYKLPDECSA-N
XLogP5.72
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73052667
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73052986
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 52949594
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 122396743
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 145955155
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961428
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961855
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(3-fluorophenyl)methylidene]piperidin-4-one
CID 162646307
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 162647916
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 162648188
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 162649170

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 162675197) is (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1/C(=C/c2cccc(F)c2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1cccc(F)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is UIPIEVZVQXVREV-AYKLPDECSA-N. The full InChI is InChI=1S/C26H18F5NO3S/c27-22-5-1-3-17(13-22)11-19-15-32(16-20(25(19)33)12-18-4-2-6-23(28)14-18)36(34,35)24-9-7-21(8-10-24)26(29,30)31/h1-14H,15-16H2/b19-11+,20-12+.
What are the key properties of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 519.49 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 162675197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).