2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C23H24F4N2O5 — CID 155836280

About 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155836280) has the molecular formula C23H24F4N2O5 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155836280
• Molecular Formula: C23H24F4N2O5
• Molecular Weight: 484.45 g/mol
• Exact Mass: 484.16
• IUPAC Name: 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1ccc(F)cc1)N1CC2(C1)OCCC2COCc1cccnc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23FN2O3.C2HF3O2/c22-19-5-3-16(4-6-19)10-20(25)24-14-21(15-24)18(7-9-27-21)13-26-12-17-2-1-8-23-11-17;3-2(4,5)1(6)7/h1-6,8,11,18H,7,9-10,12-15H2;(H,6,7)
• InChIKey: SIVQZHFPDOZWCQ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155836280) is 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(F)cc1)N1CC2(C1)OCCC2COCc1cccnc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is SIVQZHFPDOZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.C2HF3O2/c22-19-5-3-16(4-6-19)10-20(25)24-14-21(15-24)18(7-9-27-21)13-26-12-17-2-1-8-23-11-17;3-2(4,5)1(6)7/h1-6,8,11,18H,7,9-10,12-15H2;(H,6,7).

What are the key properties of 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 484.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[8-(pyridin-3-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).