3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

C19H25F3N2O4S — CID 155861249

About 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155861249) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155861249
• Molecular Formula: C19H25F3N2O4S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.15
• IUPAC Name: 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CC(=O)N1CC2(CC(OCc3cccnc3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N2O2S.C2HF3O2/c1-13(2)6-16(20)19-11-17(12-19)7-15(10-22-17)21-9-14-4-3-5-18-8-14;3-2(4,5)1(6)7/h3-5,8,13,15H,6-7,9-12H2,1-2H3;(H,6,7)
• InChIKey: OELTUWLUHSUKFW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155861249) is 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1CC2(CC(OCc3cccnc3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is OELTUWLUHSUKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c1-13(2)6-16(20)19-11-17(12-19)7-15(10-22-17)21-9-14-4-3-5-18-8-14;3-2(4,5)1(6)7/h3-5,8,13,15H,6-7,9-12H2,1-2H3;(H,6,7).

What are the key properties of 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 434.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).