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

C25H18F4N2O3S — CID 155512831

IUPAC(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-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\c1ccccc1F
InChIInChI=1S/C25H18F4N2O3S/c26-23-4-2-1-3-18(23)14-20-16-31(15-19(24(20)32)13-17-9-11-30-12-10-17)35(33,34)22-7-5-21(6-8-22)25(27,28)29/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyJDMNDGOSPQKQII-IWGRKNQJSA-N
MW502.49 g/mol
LogP4.98
Rot. Bonds4

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

(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (PubChem CID 155512831) has the molecular formula C25H18F4N2O3S and a molecular weight of 502.49 g/mol. Its IUPAC name is (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
PubChem CID155512831
Molecular FormulaC25H18F4N2O3S
Molecular Weight502.49 g/mol
Exact Mass502.10
IUPAC Name(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-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\c1ccccc1F
InChIInChI=1S/C25H18F4N2O3S/c26-23-4-2-1-3-18(23)14-20-16-31(15-19(24(20)32)13-17-9-11-30-12-10-17)35(33,34)22-7-5-21(6-8-22)25(27,28)29/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyJDMNDGOSPQKQII-IWGRKNQJSA-N
XLogP4.98
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.98
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
(R)-1-(4-(1,1-difluoroethyl)phenylsulfonyl)-2-methyl-4-(2-(pyridin-4-yl)ethyl)piperazine
CID 44564977
4-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2560825
(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
(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155526328
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155526890

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The IUPAC name of (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one (CID 155512831) is (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-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\c1ccccc1F.
What is the InChIKey of (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
The InChIKey is JDMNDGOSPQKQII-IWGRKNQJSA-N. The full InChI is InChI=1S/C25H18F4N2O3S/c26-23-4-2-1-3-18(23)14-20-16-31(15-19(24(20)32)13-17-9-11-30-12-10-17)35(33,34)22-7-5-21(6-8-22)25(27,28)29/h1-14H,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one?
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one has a molecular weight of 502.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one is sourced from PubChem (CID 155512831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).