5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one

C21H22F3NO3S — CID 69085146

IUPAC5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3S/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3
InChIKeyZCIRZAQBEQZWEG-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.43
Rot. Bonds6

About 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one

5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69085146) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID69085146
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3S/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3
InChIKeyZCIRZAQBEQZWEG-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one (CID 69085146) is 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1C1CC(C)C(=O)N1Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is ZCIRZAQBEQZWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-13-11-16(19-17(27-2)5-4-6-18(19)28-3)25(20(13)26)12-14-7-9-15(10-8-14)29-21(22,23)24/h4-10,13,16H,11-12H2,1-3H3.
What are the key properties of 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one?
5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 425.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69085146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).