6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one

C24H24F3NO2S — CID 123441579

IUPAC6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1N1CCC(C)CC1)CC(=Cc1ccc(SC(F)(F)F)cc1)C2=O
InChIInChI=1S/C24H24F3NO2S/c1-15-7-9-28(10-8-15)21-13-17-12-18(23(29)20(17)14-22(21)30-2)11-16-3-5-19(6-4-16)31-24(25,26)27/h3-6,11,13-15H,7-10,12H2,1-2H3
InChIKeyUMCGGGWVXLNODY-UHFFFAOYSA-N
MW447.52 g/mol
LogP6.37
Rot. Bonds4

About 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one

6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one (PubChem CID 123441579) has the molecular formula C24H24F3NO2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one
PubChem CID123441579
Molecular FormulaC24H24F3NO2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1N1CCC(C)CC1)CC(=Cc1ccc(SC(F)(F)F)cc1)C2=O
InChIInChI=1S/C24H24F3NO2S/c1-15-7-9-28(10-8-15)21-13-17-12-18(23(29)20(17)14-22(21)30-2)11-16-3-5-19(6-4-16)31-24(25,26)27/h3-6,11,13-15H,7-10,12H2,1-2H3
InChIKeyUMCGGGWVXLNODY-UHFFFAOYSA-N
XLogP6.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one (CID 123441579) is 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one is COc1cc2c(cc1N1CCC(C)CC1)CC(=Cc1ccc(SC(F)(F)F)cc1)C2=O.
What is the InChIKey of 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is UMCGGGWVXLNODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2S/c1-15-7-9-28(10-8-15)21-13-17-12-18(23(29)20(17)14-22(21)30-2)11-16-3-5-19(6-4-16)31-24(25,26)27/h3-6,11,13-15H,7-10,12H2,1-2H3.
What are the key properties of 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one?
6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 447.52 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 123441579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).