4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile

C25H18FN3O3S — CID 155526890

IUPAC4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C25H18FN3O3S/c26-24-4-2-1-3-20(24)14-22-17-29(33(31,32)23-7-5-19(15-27)6-8-23)16-21(25(22)30)13-18-9-11-28-12-10-18/h1-14H,16-17H2/b21-13+,22-14+
InChIKeyISJLDRVZTDACJA-JFMUQQRKSA-N
MW459.50 g/mol
LogP3.83
Rot. Bonds4

About 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile

4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155526890) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID155526890
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Name4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C25H18FN3O3S/c26-24-4-2-1-3-20(24)14-22-17-29(33(31,32)23-7-5-19(15-27)6-8-23)16-21(25(22)30)13-18-9-11-28-12-10-18/h1-14H,16-17H2/b21-13+,22-14+
InChIKeyISJLDRVZTDACJA-JFMUQQRKSA-N
XLogP3.83
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[4-[(3-Pyridin-4-ylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 91800813
4-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2560825
(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-(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
(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155527585
(3E,5E)-3-[(2-fluorophenyl)methylidene]-1-(4-nitrophenyl)sulfonyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155531161
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155535447

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile (CID 155526890) is 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3F)C2)cc1.
What is the InChIKey of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ISJLDRVZTDACJA-JFMUQQRKSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c26-24-4-2-1-3-20(24)14-22-17-29(33(31,32)23-7-5-19(15-27)6-8-23)16-21(25(22)30)13-18-9-11-28-12-10-18/h1-14H,16-17H2/b21-13+,22-14+.
What are the key properties of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 459.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155526890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).