[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate

C18H19F3N2O3S2 — CID 99934674

IUPAC[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C[C@H](C)O1
InChIInChI=1S/C18H19F3N2O3S2/c1-10-8-22(9-11(2)26-10)17(27)28-14-7-15(24)23(16(14)25)13-5-3-4-12(6-13)18(19,20)21/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14-/m1/s1
InChIKeyWMYKYMPLOKCXRV-UHIISALHSA-N
MW432.49 g/mol
LogP3.46
Rot. Bonds2

About [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate

[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate (PubChem CID 99934674) has the molecular formula C18H19F3N2O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate.

Molecular Properties

Compound Name[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
PubChem CID99934674
Molecular FormulaC18H19F3N2O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
SMILESC[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C[C@H](C)O1
InChIInChI=1S/C18H19F3N2O3S2/c1-10-8-22(9-11(2)26-10)17(27)28-14-7-15(24)23(16(14)25)13-5-3-4-12(6-13)18(19,20)21/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14-/m1/s1
InChIKeyWMYKYMPLOKCXRV-UHIISALHSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6S)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934805
[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 99934809
[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823443
[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
CID 87047584
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (2R,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 124668787
methyl 4-[(3S)-3-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 100823406
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
2-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoate
CID 6972963
(3S)-3-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2374368
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
2-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 5263445
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The IUPAC name of [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate (CID 99934674) is [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate.
What is the SMILES notation for [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The canonical SMILES for [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate is C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)C[C@H](C)O1.
What is the InChIKey of [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
The InChIKey is WMYKYMPLOKCXRV-UHIISALHSA-N. The full InChI is InChI=1S/C18H19F3N2O3S2/c1-10-8-22(9-11(2)26-10)17(27)28-14-7-15(24)23(16(14)25)13-5-3-4-12(6-13)18(19,20)21/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11+,14-/m1/s1.
What are the key properties of [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate?
[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate has a molecular weight of 432.49 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate is sourced from PubChem (CID 99934674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).