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

C25H25F2NO5S — CID 127032827

IUPAC(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
SMILESCOCCS(=O)(=O)CCC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C25H25F2NO5S/c1-33-11-13-34(31,32)12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+
InChIKeyZLSQPAZZZKESNO-OZNQKUEASA-N
MW489.54 g/mol
LogP3.29
Rot. Bonds8

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

(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one (PubChem CID 127032827) has the molecular formula C25H25F2NO5S and a molecular weight of 489.54 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
PubChem CID127032827
Molecular FormulaC25H25F2NO5S
Molecular Weight489.54 g/mol
Exact Mass489.14
IUPAC Name(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
SMILESCOCCS(=O)(=O)CCC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C25H25F2NO5S/c1-33-11-13-34(31,32)12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+
InChIKeyZLSQPAZZZKESNO-OZNQKUEASA-N
XLogP3.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.29
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

(3E,5E)-3,5-dibenzylidene-1-[3-(2-hydroxyethylsulfanyl)propanoyl]piperidin-4-one
CID 53239088
(3E,5E)-1-[3-(2-hydroxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 53239089
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfinyl)propanoyl]piperidin-4-one
CID 127031567
(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-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032826
[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]-(2-methoxyethyl)-methylsulfanium tetrafluoroborate
CID 127032828
(3E,5E)-3,5-dibenzylidene-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034019
(3E,5E)-1-[3-(2-methoxyethylsulfanyl)propanoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 127034269
2-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
CID 24796901
2-[3-[(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-4-oxopiperidin-1-yl]-3-oxopropyl]sulfanylethanesulfonic acid
CID 24796904
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one
CID 139371664

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one (CID 127032827) is (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one is COCCS(=O)(=O)CCC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
The InChIKey is ZLSQPAZZZKESNO-OZNQKUEASA-N. The full InChI is InChI=1S/C25H25F2NO5S/c1-33-11-13-34(31,32)12-10-24(29)28-16-20(14-18-2-6-22(26)7-3-18)25(30)21(17-28)15-19-4-8-23(27)9-5-19/h2-9,14-15H,10-13,16-17H2,1H3/b20-14+,21-15+.
What are the key properties of (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one has a molecular weight of 489.54 g/mol, XLogP of 3.29, 8 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[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one is sourced from PubChem (CID 127032827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).