8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C19H21F4N3O4S — CID 171694178

About 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 171694178) has the molecular formula C19H21F4N3O4S and a molecular weight of 463.45 g/mol. Its IUPAC name is 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• PubChem CID: 171694178
• Molecular Formula: C19H21F4N3O4S
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.12
• IUPAC Name: 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
• SMILES: Fc1cccnc1OCCC1CCOC12CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H20FN3O2S.C2HF3O2/c18-14-2-1-5-20-16(14)22-7-3-13-4-8-23-17(13)11-21(12-17)10-15-19-6-9-24-15;3-2(4,5)1(6)7/h1-2,5-6,9,13H,3-4,7-8,10-12H2;(H,6,7)
• InChIKey: VSDXKNZXFZZDPX-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 171694178) is 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1cccnc1OCCC1CCOC12CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

The InChIKey is VSDXKNZXFZZDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S.C2HF3O2/c18-14-2-1-5-20-16(14)22-7-3-13-4-8-23-17(13)11-21(12-17)10-15-19-6-9-24-15;3-2(4,5)1(6)7/h1-2,5-6,9,13H,3-4,7-8,10-12H2;(H,6,7).

What are the key properties of 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?

8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 463.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).