1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

C17H23F3N2OS — CID 45245903

IUPAC1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESCSCCN1C(=O)CCC1CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2OS/c1-24-10-9-22-15(5-6-16(22)23)7-8-21-12-13-3-2-4-14(11-13)17(18,19)20/h2-4,11,15,21H,5-10,12H2,1H3
InChIKeyQVZHETFCVAZJLW-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.54
Rot. Bonds8

About 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one

1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (PubChem CID 45245903) has the molecular formula C17H23F3N2OS and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
PubChem CID45245903
Molecular FormulaC17H23F3N2OS
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
SMILESCSCCN1C(=O)CCC1CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2OS/c1-24-10-9-22-15(5-6-16(22)23)7-8-21-12-13-3-2-4-14(11-13)17(18,19)20/h2-4,11,15,21H,5-10,12H2,1H3
InChIKeyQVZHETFCVAZJLW-UHFFFAOYSA-N
XLogP3.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one (CID 45245903) is 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is CSCCN1C(=O)CCC1CCNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is QVZHETFCVAZJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2OS/c1-24-10-9-22-15(5-6-16(22)23)7-8-21-12-13-3-2-4-14(11-13)17(18,19)20/h2-4,11,15,21H,5-10,12H2,1H3.
What are the key properties of 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one?
1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 360.45 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 45245903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).