(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one

C25H24F4N2O4S — CID 139371629

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(S(=O)(=O)CCN2CCOCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C25H24F4N2O4S/c26-21-3-1-17(13-23(21)28)11-19-15-31(36(33,34)10-7-30-5-8-35-9-6-30)16-20(25(19)32)12-18-2-4-22(27)24(29)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+
InChIKeyKIIUCIRJQJHNLD-AYKLPDECSA-N
MW524.54 g/mol
LogP3.26
Rot. Bonds6

About (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one (PubChem CID 139371629) has the molecular formula C25H24F4N2O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
PubChem CID139371629
Molecular FormulaC25H24F4N2O4S
Molecular Weight524.54 g/mol
Exact Mass524.14
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(S(=O)(=O)CCN2CCOCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C25H24F4N2O4S/c26-21-3-1-17(13-23(21)28)11-19-15-31(36(33,34)10-7-30-5-8-35-9-6-30)16-20(25(19)32)12-18-2-4-22(27)24(29)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+
InChIKeyKIIUCIRJQJHNLD-AYKLPDECSA-N
XLogP3.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one (CID 139371629) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one is O=C1/C(=C/c2ccc(F)c(F)c2)CN(S(=O)(=O)CCN2CCOCC2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
The InChIKey is KIIUCIRJQJHNLD-AYKLPDECSA-N. The full InChI is InChI=1S/C25H24F4N2O4S/c26-21-3-1-17(13-23(21)28)11-19-15-31(36(33,34)10-7-30-5-8-35-9-6-30)16-20(25(19)32)12-18-2-4-22(27)24(29)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one has a molecular weight of 524.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one is sourced from PubChem (CID 139371629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).