[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C22H29F3N2O5S — CID 127022738

IUPAC[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCS(=O)(=O)[C@@H]2CN(CCc3ccccc3)C[C@H]12)N1CCCC1
InChIInChI=1S/C20H28N2O3S.C2HF3O2/c23-20(22-10-4-5-11-22)17-9-13-26(24,25)19-15-21(14-18(17)19)12-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyXKEMLCINUGRZSD-JQPLGUQCSA-N
MW490.54 g/mol
LogP2.22
Rot. Bonds4

About [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022738) has the molecular formula C22H29F3N2O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127022738
Molecular FormulaC22H29F3N2O5S
Molecular Weight490.54 g/mol
Exact Mass490.17
IUPAC Name[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1CCS(=O)(=O)[C@@H]2CN(CCc3ccccc3)C[C@H]12)N1CCCC1
InChIInChI=1S/C20H28N2O3S.C2HF3O2/c23-20(22-10-4-5-11-22)17-9-13-26(24,25)19-15-21(14-18(17)19)12-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyXKEMLCINUGRZSD-JQPLGUQCSA-N
XLogP2.22
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4S,4aS,7aS)-6-[(4-methylphenyl)methyl]-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022736
[(4R,4aR,7aR)-6-benzyl-1,1-dioxo-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-morpholin-4-ylmethanone
CID 125236059
(4R,4aS,7aS)-6-(3-methylbutyl)-1,1-dioxo-N-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155831372
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
[(3aS,4S,7aS)-6-benzyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842247
[(3R)-1,1-dioxothiolan-3-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95601653
(3S,4S)-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 150040902
azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
[(2R,3aS,7aR)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366906
1-[(3S,4S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 136583233
1-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110344229

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 127022738) is [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1CCS(=O)(=O)[C@@H]2CN(CCc3ccccc3)C[C@H]12)N1CCCC1.
What is the InChIKey of [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XKEMLCINUGRZSD-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H28N2O3S.C2HF3O2/c23-20(22-10-4-5-11-22)17-9-13-26(24,25)19-15-21(14-18(17)19)12-8-16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-3,6-7,17-19H,4-5,8-15H2;(H,6,7)/t17-,18+,19+;/m0./s1.
What are the key properties of [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 490.54 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS)-1,1-dioxo-6-(2-phenylethyl)-3,4,4a,5,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).