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

C26H21F2NO3S — CID 122396743

IUPAC(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3cccc(F)c3)C(=O)/C(=C/c3cccc(F)c3)C2)cc1
InChIInChI=1S/C26H21F2NO3S/c1-18-8-10-25(11-9-18)33(31,32)29-16-21(12-19-4-2-6-23(27)14-19)26(30)22(17-29)13-20-5-3-7-24(28)15-20/h2-15H,16-17H2,1H3/b21-12+,22-13+
InChIKeyUYESLWCMJRFILP-ADYPVIEZSA-N
MW465.52 g/mol
LogP5.01
Rot. Bonds4

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

(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 122396743) has the molecular formula C26H21F2NO3S and a molecular weight of 465.52 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID122396743
Molecular FormulaC26H21F2NO3S
Molecular Weight465.52 g/mol
Exact Mass465.12
IUPAC Name(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3cccc(F)c3)C(=O)/C(=C/c3cccc(F)c3)C2)cc1
InChIInChI=1S/C26H21F2NO3S/c1-18-8-10-25(11-9-18)33(31,32)29-16-21(12-19-4-2-6-23(27)14-19)26(30)22(17-29)13-20-5-3-7-24(28)15-20/h2-15H,16-17H2,1H3/b21-12+,22-13+
InChIKeyUYESLWCMJRFILP-ADYPVIEZSA-N
XLogP5.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 122396743) is (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccc(F)c3)C(=O)/C(=C/c3cccc(F)c3)C2)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is UYESLWCMJRFILP-ADYPVIEZSA-N. The full InChI is InChI=1S/C26H21F2NO3S/c1-18-8-10-25(11-9-18)33(31,32)29-16-21(12-19-4-2-6-23(27)14-19)26(30)22(17-29)13-20-5-3-7-24(28)15-20/h2-15H,16-17H2,1H3/b21-12+,22-13+.
What are the key properties of (3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one?
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 465.52 g/mol, XLogP of 5.01, 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-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 122396743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).