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

C26H18F5NO3S — CID 162648188

IUPAC(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C26H18F5NO3S/c27-22-7-1-17(2-8-22)13-19-15-32(16-20(25(19)33)14-18-3-9-23(28)10-4-18)36(34,35)24-11-5-21(6-12-24)26(29,30)31/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyZFASLPVZRNRNRH-IWGRKNQJSA-N
MW519.49 g/mol
LogP5.72
Rot. Bonds4

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

(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 162648188) has the molecular formula C26H18F5NO3S and a molecular weight of 519.49 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID162648188
Molecular FormulaC26H18F5NO3S
Molecular Weight519.49 g/mol
Exact Mass519.09
IUPAC Name(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)cc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C26H18F5NO3S/c27-22-7-1-17(2-8-22)13-19-15-32(16-20(25(19)33)14-18-3-9-23(28)10-4-18)36(34,35)24-11-5-21(6-12-24)26(29,30)31/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyZFASLPVZRNRNRH-IWGRKNQJSA-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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 162648188) is (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1/C(=C/c2ccc(F)cc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccc(F)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is ZFASLPVZRNRNRH-IWGRKNQJSA-N. The full InChI is InChI=1S/C26H18F5NO3S/c27-22-7-1-17(2-8-22)13-19-15-32(16-20(25(19)33)14-18-3-9-23(28)10-4-18)36(34,35)24-11-5-21(6-12-24)26(29,30)31/h1-14H,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-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[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 162648188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).