1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one

C21H22F3NO3S — CID 45255714

IUPAC1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
SMILESCC(C)(C1CC(=O)N(Cc2ccccc2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO3S/c1-20(2,29(27,28)18-10-6-9-16(11-18)21(22,23)24)17-12-19(26)25(14-17)13-15-7-4-3-5-8-15/h3-11,17H,12-14H2,1-2H3
InChIKeyICSNABOPAAUOBW-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.31
Rot. Bonds5

About 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one

1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one (PubChem CID 45255714) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
PubChem CID45255714
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
SMILESCC(C)(C1CC(=O)N(Cc2ccccc2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO3S/c1-20(2,29(27,28)18-10-6-9-16(11-18)21(22,23)24)17-12-19(26)25(14-17)13-15-7-4-3-5-8-15/h3-11,17H,12-14H2,1-2H3
InChIKeyICSNABOPAAUOBW-UHFFFAOYSA-N
XLogP4.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one (CID 45255714) is 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one is CC(C)(C1CC(=O)N(Cc2ccccc2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
The InChIKey is ICSNABOPAAUOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-20(2,29(27,28)18-10-6-9-16(11-18)21(22,23)24)17-12-19(26)25(14-17)13-15-7-4-3-5-8-15/h3-11,17H,12-14H2,1-2H3.
What are the key properties of 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one?
1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one has a molecular weight of 425.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 45255714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).