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

C26H21F3N2O3S — CID 155541700

IUPAC(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C26H21F3N2O3S/c1-18-6-8-23(9-7-18)35(33,34)31-16-21(14-19-10-12-30-13-11-19)25(32)22(17-31)15-20-4-2-3-5-24(20)26(27,28)29/h2-15H,16-17H2,1H3/b21-14+,22-15+
InChIKeyAWGAWYLPNQNXSO-NNFYUIBOSA-N
MW498.53 g/mol
LogP5.15
Rot. Bonds4

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

(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 155541700) has the molecular formula C26H21F3N2O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID155541700
Molecular FormulaC26H21F3N2O3S
Molecular Weight498.53 g/mol
Exact Mass498.12
IUPAC Name(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1
InChIInChI=1S/C26H21F3N2O3S/c1-18-6-8-23(9-7-18)35(33,34)31-16-21(14-19-10-12-30-13-11-19)25(32)22(17-31)15-20-4-2-3-5-24(20)26(27,28)29/h2-15H,16-17H2,1H3/b21-14+,22-15+
InChIKeyAWGAWYLPNQNXSO-NNFYUIBOSA-N
XLogP5.15
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.15
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-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 155541700) is (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1.
What is the InChIKey of (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is AWGAWYLPNQNXSO-NNFYUIBOSA-N. The full InChI is InChI=1S/C26H21F3N2O3S/c1-18-6-8-23(9-7-18)35(33,34)31-16-21(14-19-10-12-30-13-11-19)25(32)22(17-31)15-20-4-2-3-5-24(20)26(27,28)29/h2-15H,16-17H2,1H3/b21-14+,22-15+.
What are the key properties of (3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-(4-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 498.53 g/mol, XLogP of 5.15, 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-methylphenyl)sulfonyl-3-(pyridin-4-ylmethylidene)-5-[[2-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 155541700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).