(3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one

C20H20F3NO3S — CID 134951930

IUPAC(3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
SMILESC[C@@H]1[C@@H](c2ccccc2)[C@](C)(Cc2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H20F3NO3S/c1-14-17(16-11-7-4-8-12-16)19(2,13-15-9-5-3-6-10-15)18(25)24(14)28(26,27)20(21,22)23/h3-12,14,17H,13H2,1-2H3/t14-,17+,19+/m1/s1
InChIKeyIDIMUZQLEKYKBI-LJHODMEESA-N
MW411.45 g/mol
LogP4.10
Rot. Bonds4

About (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one

(3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one (PubChem CID 134951930) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
PubChem CID134951930
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name(3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one
SMILESC[C@@H]1[C@@H](c2ccccc2)[C@](C)(Cc2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H20F3NO3S/c1-14-17(16-11-7-4-8-12-16)19(2,13-15-9-5-3-6-10-15)18(25)24(14)28(26,27)20(21,22)23/h3-12,14,17H,13H2,1-2H3/t14-,17+,19+/m1/s1
InChIKeyIDIMUZQLEKYKBI-LJHODMEESA-N
XLogP4.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 207584
4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-2-cyclohexylethyl)-N-isopropylmethanesulfonamide
CID 10077258
(3R,3aR,7aR)-2-benzyl-7a-methyl-3-[4-(trifluoromethyl)phenyl]-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060513
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-4-methylpentyl)-N-isopropylmethanesulfonamide
CID 49862425
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylmethanesulfonamide
CID 49862478
(5S)-1,5-dimethyl-3,3-diphenylpyrrolidin-2-one
CID 9835056
(5R)-1,5-Dimethyl-3,3-diphenylpyrrolidin-2-one
CID 9921485
Pyrrolidine, 1-(2,2-diphenylbutyryl)-2-methyl-
CID 214738
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 71988341
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 72005975
2-(3-Fluorophenyl)-1-[3-(1-methanesulfonylpiperidin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 91910267

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one (CID 134951930) is (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one is C[C@@H]1[C@@H](c2ccccc2)[C@](C)(Cc2ccccc2)C(=O)N1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
The InChIKey is IDIMUZQLEKYKBI-LJHODMEESA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-14-17(16-11-7-4-8-12-16)19(2,13-15-9-5-3-6-10-15)18(25)24(14)28(26,27)20(21,22)23/h3-12,14,17H,13H2,1-2H3/t14-,17+,19+/m1/s1.
What are the key properties of (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one?
(3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one has a molecular weight of 411.45 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-benzyl-3,5-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)pyrrolidin-2-one is sourced from PubChem (CID 134951930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).