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

C25H24F4N2O4S — CID 139371630

IUPAC3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
SMILESO=C1C(=Cc2ccc(F)c(F)c2)CN(S(=O)(=O)CCN2CCOCC2)CC1=Cc1ccc(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
InChIKeyKIIUCIRJQJHNLD-UHFFFAOYSA-N
MW524.54 g/mol
LogP3.26
Rot. Bonds6

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

3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one (PubChem CID 139371630) has the molecular formula C25H24F4N2O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
PubChem CID139371630
Molecular FormulaC25H24F4N2O4S
Molecular Weight524.54 g/mol
Exact Mass524.14
IUPAC Name3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
SMILESO=C1C(=Cc2ccc(F)c(F)c2)CN(S(=O)(=O)CCN2CCOCC2)CC1=Cc1ccc(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
InChIKeyKIIUCIRJQJHNLD-UHFFFAOYSA-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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Related Compounds

4-[[1-[(4-Fluorophenyl)methylsulfonyl]piperidin-4-yl]methyl]morpholine
CID 40174371
[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate
CID 139371334
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
CID 139371629
(3Z,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139371682
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
CID 139371770
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-(2-methoxyethylsulfonyl)piperidin-4-one
CID 139371772
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371902
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371905
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
CID 139371941
(3Z,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139372004
(3Z,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-ethenylsulfonylpiperidin-4-one
CID 139372019
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
CID 139378337

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
The IUPAC name of 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one (CID 139371630) is 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one.
What is the SMILES notation for 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
The canonical SMILES for 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one is O=C1C(=Cc2ccc(F)c(F)c2)CN(S(=O)(=O)CCN2CCOCC2)CC1=Cc1ccc(F)c(F)c1.
What is the InChIKey of 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
The InChIKey is KIIUCIRJQJHNLD-UHFFFAOYSA-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.
What are the key properties of 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one?
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 3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one is sourced from PubChem (CID 139371630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).