N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide

C23H19F4NO2S — CID 139378537

IUPACN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H19F4NO2S/c1-31-12-22(29)28-17-10-15(6-13-2-4-18(24)20(26)8-13)23(30)16(11-17)7-14-3-5-19(25)21(27)9-14/h2-9,17H,10-12H2,1H3,(H,28,29)/b15-6+,16-7+
InChIKeyUAGCAWAMRVJOKX-MBGCCUORSA-N
MW449.47 g/mol
LogP4.92
Rot. Bonds5

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide (PubChem CID 139378537) has the molecular formula C23H19F4NO2S and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide
PubChem CID139378537
Molecular FormulaC23H19F4NO2S
Molecular Weight449.47 g/mol
Exact Mass449.11
IUPAC NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C23H19F4NO2S/c1-31-12-22(29)28-17-10-15(6-13-2-4-18(24)20(26)8-13)23(30)16(11-17)7-14-3-5-19(25)21(27)9-14/h2-9,17H,10-12H2,1H3,(H,28,29)/b15-6+,16-7+
InChIKeyUAGCAWAMRVJOKX-MBGCCUORSA-N
XLogP4.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide (CID 139378537) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide is CSCC(=O)NC1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide?
The InChIKey is UAGCAWAMRVJOKX-MBGCCUORSA-N. The full InChI is InChI=1S/C23H19F4NO2S/c1-31-12-22(29)28-17-10-15(6-13-2-4-18(24)20(26)8-13)23(30)16(11-17)7-14-3-5-19(25)21(27)9-14/h2-9,17H,10-12H2,1H3,(H,28,29)/b15-6+,16-7+.
What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide?
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide has a molecular weight of 449.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 139378537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).