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

C16H18F4N2O4S — CID 155859664

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

3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155859664) has the molecular formula C16H18F4N2O4S and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155859664
• Molecular Formula: C16H18F4N2O4S
• Molecular Weight: 410.39 g/mol
• Exact Mass: 410.09
• IUPAC Name: 3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCF)N1CC2(CC(Oc3cccnc3)CS2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H17FN2O2S.C2HF3O2/c15-4-3-13(18)17-9-14(10-17)6-12(8-20-14)19-11-2-1-5-16-7-11;3-2(4,5)1(6)7/h1-2,5,7,12H,3-4,6,8-10H2;(H,6,7)
• InChIKey: KPBBAAMDIFPBKP-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.39
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 155859664) is 3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is KPBBAAMDIFPBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S.C2HF3O2/c15-4-3-13(18)17-9-14(10-17)6-12(8-20-14)19-11-2-1-5-16-7-11;3-2(4,5)1(6)7/h1-2,5,7,12H,3-4,6,8-10H2;(H,6,7).

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

3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 410.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-1-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).