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

C23H22F4N2O3S — CID 139371902

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
SMILESCN(C)CCS(=O)(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H22F4N2O3S/c1-28(2)7-8-33(31,32)29-13-17(9-15-3-5-19(24)21(26)11-15)23(30)18(14-29)10-16-4-6-20(25)22(27)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+
InChIKeyRUKBYPKRECKSCA-BEQMOXJMSA-N
MW482.50 g/mol
LogP3.49
Rot. Bonds6

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

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one (PubChem CID 139371902) has the molecular formula C23H22F4N2O3S and a molecular weight of 482.50 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
PubChem CID139371902
Molecular FormulaC23H22F4N2O3S
Molecular Weight482.50 g/mol
Exact Mass482.13
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one
SMILESCN(C)CCS(=O)(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H22F4N2O3S/c1-28(2)7-8-33(31,32)29-13-17(9-15-3-5-19(24)21(26)11-15)23(30)18(14-29)10-16-4-6-20(25)22(27)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+
InChIKeyRUKBYPKRECKSCA-BEQMOXJMSA-N
XLogP3.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.49
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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Related Compounds

(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 2327494
(3e,5e)-3,5-Bis(2-fluorobenzylidene)-1-ethyl-piperidin-4-one
CID 20416687
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 23947491
(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 15507192
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 9299233
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127032825
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032827
(3E,5E)-1-ethyl-3,5-bis[(2,4,5-trifluorophenyl)methylidene]piperidin-4-one
CID 137637999
(3E,5E)-3,5-bis[(2,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-one
CID 137639841
(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-ethylpiperidin-4-one
CID 137641660
(3E,5E)-1-methyl-3,5-bis[(2,4,6-trifluorophenyl)methylidene]piperidin-4-one
CID 137652705
(3E,5E)-1-methyl-3,5-bis[(2,4,5-trifluorophenyl)methylidene]piperidin-4-one
CID 137657470

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one (CID 139371902) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one is CN(C)CCS(=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-(dimethylamino)ethylsulfonyl]piperidin-4-one?
The InChIKey is RUKBYPKRECKSCA-BEQMOXJMSA-N. The full InChI is InChI=1S/C23H22F4N2O3S/c1-28(2)7-8-33(31,32)29-13-17(9-15-3-5-19(24)21(26)11-15)23(30)18(14-29)10-16-4-6-20(25)22(27)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-one has a molecular weight of 482.50 g/mol, XLogP of 3.49, 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-(dimethylamino)ethylsulfonyl]piperidin-4-one is sourced from PubChem (CID 139371902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).