4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C26H18F2N2O3S — CID 174904650

IUPAC4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C26H18F2N2O3S/c27-23-9-11-24(12-10-23)34(32,33)30-16-21(13-18-5-7-19(15-29)8-6-18)26(31)22(17-30)14-20-3-1-2-4-25(20)28/h1-14H,16-17H2
InChIKeyHQZAHAYWFMZYGT-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.58
Rot. Bonds4

About 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 174904650) has the molecular formula C26H18F2N2O3S and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID174904650
Molecular FormulaC26H18F2N2O3S
Molecular Weight476.50 g/mol
Exact Mass476.10
IUPAC Name4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C26H18F2N2O3S/c27-23-9-11-24(12-10-23)34(32,33)30-16-21(13-18-5-7-19(15-29)8-6-18)26(31)22(17-30)14-20-3-1-2-4-25(20)28/h1-14H,16-17H2
InChIKeyHQZAHAYWFMZYGT-UHFFFAOYSA-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

(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73052667
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73052986
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 52949594
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 122396743
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 145955155
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961428
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145961855
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(3-fluorophenyl)methylidene]piperidin-4-one
CID 162646307
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 162647916
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 162648188
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 162649170
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 162655854

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 174904650) is 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#Cc1ccc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is HQZAHAYWFMZYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O3S/c27-23-9-11-24(12-10-23)34(32,33)30-16-21(13-18-5-7-19(15-29)8-6-18)26(31)22(17-30)14-20-3-1-2-4-25(20)28/h1-14H,16-17H2.
What are the key properties of 4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile 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-[[5-[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 174904650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).