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

C25H19F3N2O3S — CID 155546899

IUPAC(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O3S/c26-25(27,28)23-11-5-4-8-19(23)14-21-17-30(34(32,33)22-9-2-1-3-10-22)16-20(24(21)31)13-18-7-6-12-29-15-18/h1-15H,16-17H2/b20-13+,21-14+
InChIKeyFADAVTFZAQXGAD-KVVJQUGZSA-N
MW484.50 g/mol
LogP4.84
Rot. Bonds4

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

(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 155546899) has the molecular formula C25H19F3N2O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID155546899
Molecular FormulaC25H19F3N2O3S
Molecular Weight484.50 g/mol
Exact Mass484.11
IUPAC Name(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O3S/c26-25(27,28)23-11-5-4-8-19(23)14-21-17-30(34(32,33)22-9-2-1-3-10-22)16-20(24(21)31)13-18-7-6-12-29-15-18/h1-15H,16-17H2/b20-13+,21-14+
InChIKeyFADAVTFZAQXGAD-KVVJQUGZSA-N
XLogP4.84
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 155546899) is (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is FADAVTFZAQXGAD-KVVJQUGZSA-N. The full InChI is InChI=1S/C25H19F3N2O3S/c26-25(27,28)23-11-5-4-8-19(23)14-21-17-30(34(32,33)22-9-2-1-3-10-22)16-20(24(21)31)13-18-7-6-12-29-15-18/h1-15H,16-17H2/b20-13+,21-14+.
What are the key properties of (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 484.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(benzenesulfonyl)-3-(pyridin-3-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 155546899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).