(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C25H18BrF3N2O3S — CID 155541184

IUPAC(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(Br)cc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C25H18BrF3N2O3S/c26-21-5-7-22(8-6-21)35(33,34)31-15-19(13-17-9-11-30-12-10-17)24(32)20(16-31)14-18-3-1-2-4-23(18)25(27,28)29/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyVOHYHHRXSLUXKX-IWGRKNQJSA-N
MW563.40 g/mol
LogP5.60
Rot. Bonds4

About (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 155541184) has the molecular formula C25H18BrF3N2O3S and a molecular weight of 563.40 g/mol. Its IUPAC name is (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID155541184
Molecular FormulaC25H18BrF3N2O3S
Molecular Weight563.40 g/mol
Exact Mass562.02
IUPAC Name(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(Br)cc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C25H18BrF3N2O3S/c26-21-5-7-22(8-6-21)35(33,34)31-15-19(13-17-9-11-30-12-10-17)24(32)20(16-31)14-18-3-1-2-4-23(18)25(27,28)29/h1-14H,15-16H2/b19-13+,20-14+
InChIKeyVOHYHHRXSLUXKX-IWGRKNQJSA-N
XLogP5.60
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.40
LogP ≤ 55.60
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-[(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)-4-oxo-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 155524851
(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-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155539574
(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155540631
(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 155541700

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 155541184) is (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is O=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(Br)cc2)C/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is VOHYHHRXSLUXKX-IWGRKNQJSA-N. The full InChI is InChI=1S/C25H18BrF3N2O3S/c26-21-5-7-22(8-6-21)35(33,34)31-15-19(13-17-9-11-30-12-10-17)24(32)20(16-31)14-18-3-1-2-4-23(18)25(27,28)29/h1-14H,15-16H2/b19-13+,20-14+.
What are the key properties of (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 563.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(4-bromophenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 155541184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).