3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one

C21H24ClFN2O2S — CID 167042346

IUPAC3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one
SMILESCSOCC1(CCN)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H24ClFN2O2S/c1-28-27-13-21(8-9-24)12-17(25-20(21)26)10-14-2-4-15(5-3-14)18-11-16(22)6-7-19(18)23/h2-7,11,17H,8-10,12-13,24H2,1H3,(H,25,26)
InChIKeyFMYBVGFPZLMXEV-UHFFFAOYSA-N
MW422.95 g/mol
LogP4.21
Rot. Bonds8

About 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one

3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one (PubChem CID 167042346) has the molecular formula C21H24ClFN2O2S and a molecular weight of 422.95 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one
PubChem CID167042346
Molecular FormulaC21H24ClFN2O2S
Molecular Weight422.95 g/mol
Exact Mass422.12
IUPAC Name3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one
SMILESCSOCC1(CCN)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C21H24ClFN2O2S/c1-28-27-13-21(8-9-24)12-17(25-20(21)26)10-14-2-4-15(5-3-14)18-11-16(22)6-7-19(18)23/h2-7,11,17H,8-10,12-13,24H2,1H3,(H,25,26)
InChIKeyFMYBVGFPZLMXEV-UHFFFAOYSA-N
XLogP4.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one?
The IUPAC name of 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one (CID 167042346) is 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one is CSOCC1(CCN)CC(Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O.
What is the InChIKey of 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one?
The InChIKey is FMYBVGFPZLMXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2S/c1-28-27-13-21(8-9-24)12-17(25-20(21)26)10-14-2-4-15(5-3-14)18-11-16(22)6-7-19(18)23/h2-7,11,17H,8-10,12-13,24H2,1H3,(H,25,26).
What are the key properties of 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one?
3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one has a molecular weight of 422.95 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(methylsulfanyloxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 167042346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).