(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O4S — CID 155844660

About (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155844660) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155844660
• Molecular Formula: C23H25F3N2O4S
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.15
• IUPAC Name: (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)cc(C(=O)N2CC3(CC(OCc4ccncc4)CS3)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24N2O2S.C2HF3O2/c1-15-7-16(2)9-18(8-15)20(24)23-13-21(14-23)10-19(12-26-21)25-11-17-3-5-22-6-4-17;3-2(4,5)1(6)7/h3-9,19H,10-14H2,1-2H3;(H,6,7)
• InChIKey: SJZOSIZAQBXMAJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155844660) is (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(C(=O)N2CC3(CC(OCc4ccncc4)CS3)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is SJZOSIZAQBXMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S.C2HF3O2/c1-15-7-16(2)9-18(8-15)20(24)23-13-21(14-23)10-19(12-26-21)25-11-17-3-5-22-6-4-17;3-2(4,5)1(6)7/h3-9,19H,10-14H2,1-2H3;(H,6,7).

What are the key properties of (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 482.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).