(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

C26H18F6N2O3S — CID 155527585

IUPAC(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C26H18F6N2O3S/c27-25(28,29)21-5-7-22(8-6-21)38(36,37)34-15-19(13-17-9-11-33-12-10-17)24(35)20(16-34)14-18-3-1-2-4-23(18)26(30,31)32/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyAZEIJRPHNBCSAI-IWGRKNQJSA-N
MW552.50 g/mol
LogP5.86
Rot. Bonds4

About (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one

(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 155527585) has the molecular formula C26H18F6N2O3S and a molecular weight of 552.50 g/mol. Its IUPAC name is (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID155527585
Molecular FormulaC26H18F6N2O3S
Molecular Weight552.50 g/mol
Exact Mass552.09
IUPAC Name(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C26H18F6N2O3S/c27-25(28,29)21-5-7-22(8-6-21)38(36,37)34-15-19(13-17-9-11-33-12-10-17)24(35)20(16-34)14-18-3-1-2-4-23(18)26(30,31)32/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyAZEIJRPHNBCSAI-IWGRKNQJSA-N
XLogP5.86
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]benzenesulfonamide
CID 16304783
8a-(4-(pyridin-4-yl)benzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442984
(2R)-2-methyl-4-(2-(pyridin-4-yl)ethyl)-1-(4-(1,1,1,2-tetrafluoropropan-2-yl)phenylsulfonyl)piperazine
CID 44564974
4-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2560825
CID 134800171
CID 134800171
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155512831
(3E,5E)-1-(4-fluorophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155516341
(3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155517001
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155520887
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155524149
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 155524851

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 155527585) is (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is O=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is AZEIJRPHNBCSAI-IWGRKNQJSA-N. The full InChI is InChI=1S/C26H18F6N2O3S/c27-25(28,29)21-5-7-22(8-6-21)38(36,37)34-15-19(13-17-9-11-33-12-10-17)24(35)20(16-34)14-18-3-1-2-4-23(18)26(30,31)32/h1-14H,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 552.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 155527585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).