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

C27H18FN3O3S — CID 174903122

IUPAC4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C27H18FN3O3S/c28-25-9-11-26(12-10-25)35(33,34)31-17-23(13-19-1-5-21(15-29)6-2-19)27(32)24(18-31)14-20-3-7-22(16-30)8-4-20/h1-14H,17-18H2
InChIKeyCBRDVDCVDWXDKG-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.31
Rot. Bonds4

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

4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 174903122) has the molecular formula C27H18FN3O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID174903122
Molecular FormulaC27H18FN3O3S
Molecular Weight483.52 g/mol
Exact Mass483.11
IUPAC Name4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C27H18FN3O3S/c28-25-9-11-26(12-10-25)35(33,34)31-17-23(13-19-1-5-21(15-29)6-2-19)27(32)24(18-31)14-20-3-7-22(16-30)8-4-20/h1-14H,17-18H2
InChIKeyCBRDVDCVDWXDKG-UHFFFAOYSA-N
XLogP4.31
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.31
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'}

Analyze 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 174903122) is 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#Cc1ccc(C=C2CN(S(=O)(=O)c3ccc(F)cc3)CC(=Cc3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is CBRDVDCVDWXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O3S/c28-25-9-11-26(12-10-25)35(33,34)31-17-23(13-19-1-5-21(15-29)6-2-19)27(32)24(18-31)14-20-3-7-22(16-30)8-4-20/h1-14H,17-18H2.
What are the key properties of 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 483.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-cyanophenyl)methylidene]-1-(4-fluorophenyl)sulfonyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 174903122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).