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

C25H18ClF3N2O3S — CID 155517001

IUPAC(3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C25H18ClF3N2O3S/c26-21-7-9-22(10-8-21)35(33,34)31-15-19(12-17-4-3-11-30-14-17)24(32)20(16-31)13-18-5-1-2-6-23(18)25(27,28)29/h1-14H,15-16H2/b19-12+,20-13+
InChIKeyDPEIRAIGIGWWDP-KVOOEGMKSA-N
MW518.94 g/mol
LogP5.49
Rot. Bonds4

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

(3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 155517001) has the molecular formula C25H18ClF3N2O3S and a molecular weight of 518.94 g/mol. Its IUPAC name is (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID155517001
Molecular FormulaC25H18ClF3N2O3S
Molecular Weight518.94 g/mol
Exact Mass518.07
IUPAC Name(3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C25H18ClF3N2O3S/c26-21-7-9-22(10-8-21)35(33,34)31-15-19(12-17-4-3-11-30-14-17)24(32)20(16-31)13-18-5-1-2-6-23(18)25(27,28)29/h1-14H,15-16H2/b19-12+,20-13+
InChIKeyDPEIRAIGIGWWDP-KVOOEGMKSA-N
XLogP5.49
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 55.49
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

4-chloro-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4871357
1-[4-Chlorophenylsulfonyl]-4-[3-(pyridin-4-yl)phenylmethyl]-piperazine
CID 44586287
1-[4-Chlorophenylsulfonyl]-4-[4-(pyridin-4-yl)phenylmethyl]-piperazine
CID 44586288
1-[(4-Chlorophenyl)sulfonyl]-4-(4-pyridyl)piperidine
CID 16033364
(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-(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 155517001) is (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is DPEIRAIGIGWWDP-KVOOEGMKSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3S/c26-21-7-9-22(10-8-21)35(33,34)31-15-19(12-17-4-3-11-30-14-17)24(32)20(16-31)13-18-5-1-2-6-23(18)25(27,28)29/h1-14H,15-16H2/b19-12+,20-13+.
What are the key properties of (3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-(4-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 518.94 g/mol, XLogP of 5.49, 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-chlorophenyl)sulfonyl-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 155517001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).