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

C26H18F3N3O3S — CID 155524851

IUPAC4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C26H18F3N3O3S/c27-26(28,29)24-4-2-1-3-20(24)14-22-17-32(36(34,35)23-7-5-19(15-30)6-8-23)16-21(25(22)33)13-18-9-11-31-12-10-18/h1-14H,16-17H2/b21-13+,22-14+
InChIKeyDTYDFMFOXKPTHI-JFMUQQRKSA-N
MW509.51 g/mol
LogP4.71
Rot. Bonds4

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

4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155524851) has the molecular formula C26H18F3N3O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID155524851
Molecular FormulaC26H18F3N3O3S
Molecular Weight509.51 g/mol
Exact Mass509.10
IUPAC Name4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C26H18F3N3O3S/c27-26(28,29)24-4-2-1-3-20(24)14-22-17-32(36(34,35)23-7-5-19(15-30)6-8-23)16-21(25(22)33)13-18-9-11-31-12-10-18/h1-14H,16-17H2/b21-13+,22-14+
InChIKeyDTYDFMFOXKPTHI-JFMUQQRKSA-N
XLogP4.71
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 54.71
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
(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-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155517001
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155520887
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155526328
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-4-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155526890
(3E,5E)-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155527585
(3E,5E)-1-(benzenesulfonyl)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155535447
(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155540631
(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155541184

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile (CID 155524851) is 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is DTYDFMFOXKPTHI-JFMUQQRKSA-N. The full InChI is InChI=1S/C26H18F3N3O3S/c27-26(28,29)24-4-2-1-3-20(24)14-22-17-32(36(34,35)23-7-5-19(15-30)6-8-23)16-21(25(22)33)13-18-9-11-31-12-10-18/h1-14H,16-17H2/b21-13+,22-14+.
What are the key properties of 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile?
4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 509.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155524851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).