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

C22H19F4NO4S — CID 139371770

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
SMILESCOCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H19F4NO4S/c1-31-6-7-32(29,30)27-12-16(8-14-2-4-18(23)20(25)10-14)22(28)17(13-27)9-15-3-5-19(24)21(26)11-15/h2-5,8-11H,6-7,12-13H2,1H3/b16-8+,17-9+
InChIKeyANYUXBASGBMGMW-GONBZBRSSA-N
MW469.46 g/mol
LogP3.57
Rot. Bonds6

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

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one (PubChem CID 139371770) has the molecular formula C22H19F4NO4S and a molecular weight of 469.46 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
PubChem CID139371770
Molecular FormulaC22H19F4NO4S
Molecular Weight469.46 g/mol
Exact Mass469.10
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
SMILESCOCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C22H19F4NO4S/c1-31-6-7-32(29,30)27-12-16(8-14-2-4-18(23)20(25)10-14)22(28)17(13-27)9-15-3-5-19(24)21(26)11-15/h2-5,8-11H,6-7,12-13H2,1H3/b16-8+,17-9+
InChIKeyANYUXBASGBMGMW-GONBZBRSSA-N
XLogP3.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.57
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)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one (CID 139371770) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one is COCCS(=O)(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one?
The InChIKey is ANYUXBASGBMGMW-GONBZBRSSA-N. The full InChI is InChI=1S/C22H19F4NO4S/c1-31-6-7-32(29,30)27-12-16(8-14-2-4-18(23)20(25)10-14)22(28)17(13-27)9-15-3-5-19(24)21(26)11-15/h2-5,8-11H,6-7,12-13H2,1H3/b16-8+,17-9+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one has a molecular weight of 469.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one is sourced from PubChem (CID 139371770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).