1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one

C21H22F3NOS — CID 58348208

IUPAC1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(C)Sc3cccc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C21H22F3NOS/c1-14-6-8-16(9-7-14)12-25-13-17(10-20(25)26)15(2)27-19-5-3-4-18(11-19)21(22,23)24/h3-9,11,15,17H,10,12-13H2,1-2H3
InChIKeyYELJNGBDCKHCKL-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.54
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one

1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one (PubChem CID 58348208) has the molecular formula C21H22F3NOS and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
PubChem CID58348208
Molecular FormulaC21H22F3NOS
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(C)Sc3cccc(C(F)(F)F)c3)CC2=O)cc1
InChIInChI=1S/C21H22F3NOS/c1-14-6-8-16(9-7-14)12-25-13-17(10-20(25)26)15(2)27-19-5-3-4-18(11-19)21(22,23)24/h3-9,11,15,17H,10,12-13H2,1-2H3
InChIKeyYELJNGBDCKHCKL-UHFFFAOYSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]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-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one (CID 58348208) is 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one is Cc1ccc(CN2CC(C(C)Sc3cccc(C(F)(F)F)c3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
The InChIKey is YELJNGBDCKHCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NOS/c1-14-6-8-16(9-7-14)12-25-13-17(10-20(25)26)15(2)27-19-5-3-4-18(11-19)21(22,23)24/h3-9,11,15,17H,10,12-13H2,1-2H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one?
1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one has a molecular weight of 393.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-[1-[3-(trifluoromethyl)phenyl]sulfanylethyl]pyrrolidin-2-one is sourced from PubChem (CID 58348208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).