(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H25F3N2O6 — CID 155859823

About (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859823) has the molecular formula C22H25F3N2O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859823
• Molecular Formula: C22H25F3N2O6
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.17
• IUPAC Name: (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)N2CC3(C2)OCCC3COCc2ccncc2)c(C)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N2O4.C2HF3O2/c1-14-9-18(15(2)26-14)19(23)22-12-20(13-22)17(5-8-25-20)11-24-10-16-3-6-21-7-4-16;3-2(4,5)1(6)7/h3-4,6-7,9,17H,5,8,10-13H2,1-2H3;(H,6,7)
• InChIKey: PCQSJAZIJKYMBS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155859823) is (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CC3(C2)OCCC3COCc2ccncc2)c(C)o1.O=C(O)C(F)(F)F.

What is the InChIKey of (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is PCQSJAZIJKYMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4.C2HF3O2/c1-14-9-18(15(2)26-14)19(23)22-12-20(13-22)17(5-8-25-20)11-24-10-16-3-6-21-7-4-16;3-2(4,5)1(6)7/h3-4,6-7,9,17H,5,8,10-13H2,1-2H3;(H,6,7).

What are the key properties of (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylfuran-3-yl)-[8-(pyridin-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).