2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C20H25F3N2O5S — CID 155839124

About 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839124) has the molecular formula C20H25F3N2O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155839124
• Molecular Formula: C20H25F3N2O5S
• Molecular Weight: 462.49 g/mol
• Exact Mass: 462.14
• IUPAC Name: 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(COC1CCCC1)N1CC2(CC(Oc3cccnc3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N2O3S.C2HF3O2/c21-17(10-22-14-4-1-2-5-14)20-12-18(13-20)8-16(11-24-18)23-15-6-3-7-19-9-15;3-2(4,5)1(6)7/h3,6-7,9,14,16H,1-2,4-5,8,10-13H2;(H,6,7)
• InChIKey: MIGDLBVCPUSMHH-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155839124) is 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(COC1CCCC1)N1CC2(CC(Oc3cccnc3)CS2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is MIGDLBVCPUSMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S.C2HF3O2/c21-17(10-22-14-4-1-2-5-14)20-12-18(13-20)8-16(11-24-18)23-15-6-3-7-19-9-15;3-2(4,5)1(6)7/h3,6-7,9,14,16H,1-2,4-5,8,10-13H2;(H,6,7).

What are the key properties of 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid?

2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyloxy-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).