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

C25H18FN3O3S — CID 155524271

IUPAC4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccnc3)C(=O)/C(=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C25H18FN3O3S/c26-24-6-2-1-5-20(24)13-22-17-29(33(31,32)23-9-7-18(14-27)8-10-23)16-21(25(22)30)12-19-4-3-11-28-15-19/h1-13,15H,16-17H2/b21-12+,22-13+
InChIKeyWVEYECUBRWAZLV-ADYPVIEZSA-N
MW459.50 g/mol
LogP3.83
Rot. Bonds4

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

4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155524271) 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-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
PubChem CID155524271
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Name4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccnc3)C(=O)/C(=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C25H18FN3O3S/c26-24-6-2-1-5-20(24)13-22-17-29(33(31,32)23-9-7-18(14-27)8-10-23)16-21(25(22)30)12-19-4-3-11-28-15-19/h1-13,15H,16-17H2/b21-12+,22-13+
InChIKeyWVEYECUBRWAZLV-ADYPVIEZSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile (CID 155524271) is 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccnc3)C(=O)/C(=C/c3ccccc3F)C2)cc1.
What is the InChIKey of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is WVEYECUBRWAZLV-ADYPVIEZSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c26-24-6-2-1-5-20(24)13-22-17-29(33(31,32)23-9-7-18(14-27)8-10-23)16-21(25(22)30)12-19-4-3-11-28-15-19/h1-13,15H,16-17H2/b21-12+,22-13+.
What are the key properties of 4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile?
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-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-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155524271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).