2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C18H26F3N3O6S — CID 155832916

About 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155832916) has the molecular formula C18H26F3N3O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155832916
• Molecular Formula: C18H26F3N3O6S
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.15
• IUPAC Name: 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)CCN1CC2(CC(Oc3nccc(C)n3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3O4S.C2HF3O2/c1-3-24(20,21)9-7-19-11-16(12-19)10-14(5-8-22-16)23-15-17-6-4-13(2)18-15;3-2(4,5)1(6)7/h4,6,14H,3,5,7-12H2,1-2H3;(H,6,7)
• InChIKey: MEYCCFYIFIVYQG-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155832916) is 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)CCN1CC2(CC(Oc3nccc(C)n3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is MEYCCFYIFIVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.C2HF3O2/c1-3-24(20,21)9-7-19-11-16(12-19)10-14(5-8-22-16)23-15-17-6-4-13(2)18-15;3-2(4,5)1(6)7/h4,6,14H,3,5,7-12H2,1-2H3;(H,6,7).

What are the key properties of 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 469.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylsulfonylethyl)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).