4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile

C26H18F2N2O3S — CID 162661220

IUPAC4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H18F2N2O3S/c27-23-7-1-18(2-8-23)13-21-16-30(34(32,33)25-11-5-20(15-29)6-12-25)17-22(26(21)31)14-19-3-9-24(28)10-4-19/h1-14H,16-17H2/b21-13+,22-14+
InChIKeyQUAAQTXUBDENSO-JFMUQQRKSA-N
MW476.50 g/mol
LogP4.58
Rot. Bonds4

About 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile

4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 162661220) has the molecular formula C26H18F2N2O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
PubChem CID162661220
Molecular FormulaC26H18F2N2O3S
Molecular Weight476.50 g/mol
Exact Mass476.10
IUPAC Name4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H18F2N2O3S/c27-23-7-1-18(2-8-23)13-21-16-30(34(32,33)25-11-5-20(15-29)6-12-25)17-22(26(21)31)14-19-3-9-24(28)10-4-19/h1-14H,16-17H2/b21-13+,22-14+
InChIKeyQUAAQTXUBDENSO-JFMUQQRKSA-N
XLogP4.58
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.58
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

dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 139062763
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196
(3Z,5E)-1-(benzenesulfonyl)-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 118107910
3,5-bis[(4-tert-butylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 140841446
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
1-(4-methylphenyl)sulfonyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 123255053
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
4-(4-fluorophenyl)sulfonylbenzonitrile
CID 21200851
4-[(E)-[(5E)-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-isocyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 155655153

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile (CID 162661220) is 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(F)cc3)C(=O)/C(=C/c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is QUAAQTXUBDENSO-JFMUQQRKSA-N. The full InChI is InChI=1S/C26H18F2N2O3S/c27-23-7-1-18(2-8-23)13-21-16-30(34(32,33)25-11-5-20(15-29)6-12-25)17-22(26(21)31)14-19-3-9-24(28)10-4-19/h1-14H,16-17H2/b21-13+,22-14+.
What are the key properties of 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile?
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 476.50 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 162661220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).