[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O6S — CID 155862050

About [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid

[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155862050) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155862050
• Molecular Formula: C23H25F3N2O6S
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.14
• IUPAC Name: [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C(=O)N2CC3(C2)C(COCc2cccnc2)CCS3(=O)=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N2O4S.C2HF3O2/c1-16-4-2-6-18(10-16)20(24)23-14-21(15-23)19(7-9-28(21,25)26)13-27-12-17-5-3-8-22-11-17;3-2(4,5)1(6)7/h2-6,8,10-11,19H,7,9,12-15H2,1H3;(H,6,7)
• InChIKey: NKHKRKXYRGVDOU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 113.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155862050) is [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CC3(C2)C(COCc2cccnc2)CCS3(=O)=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NKHKRKXYRGVDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S.C2HF3O2/c1-16-4-2-6-18(10-16)20(24)23-14-21(15-23)19(7-9-28(21,25)26)13-27-12-17-5-3-8-22-11-17;3-2(4,5)1(6)7/h2-6,8,10-11,19H,7,9,12-15H2,1H3;(H,6,7).

What are the key properties of [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid?

[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 514.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).