[(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

C22H29F3N2O5S — CID 127022736

About [(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

[(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 (PubChem CID 127022736) has the molecular formula C22H29F3N2O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 127022736
• Molecular Formula: C22H29F3N2O5S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.17
• IUPAC Name: [(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
• SMILES: Cc1ccc(CN2C[C@@H]3[C@@H](C(=O)N4CCCC4)CCS(=O)(=O)[C@@H]3C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N2O3S.C2HF3O2/c1-15-4-6-16(7-5-15)12-21-13-18-17(20(23)22-9-2-3-10-22)8-11-26(24,25)19(18)14-21;3-2(4,5)1(6)7/h4-7,17-19H,2-3,8-14H2,1H3;(H,6,7)/t17-,18+,19+;/m0./s1
• InChIKey: XJAPQRWTVQKHOH-JQPLGUQCSA-N
• XLogP: 2.49
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is Cc1ccc(CN2C[C@@H]3[C@@H](C(=O)N4CCCC4)CCS(=O)(=O)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(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?

The InChIKey is XJAPQRWTVQKHOH-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H28N2O3S.C2HF3O2/c1-15-4-6-16(7-5-15)12-21-13-18-17(20(23)22-9-2-3-10-22)8-11-26(24,25)19(18)14-21;3-2(4,5)1(6)7/h4-7,17-19H,2-3,8-14H2,1H3;(H,6,7)/t17-,18+,19+;/m0./s1.

What are the key properties of [(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?

[(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 has a molecular weight of 490.54 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 127022736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).