2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C17H24F3N3O6S — CID 155868677

About 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155868677) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155868677
• Molecular Formula: C17H24F3N3O6S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
• SMILES: CCS(=O)(=O)CCN1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N3O4S.C2HF3O2/c1-2-23(19,20)9-7-18-11-15(12-18)10-13(4-8-21-15)22-14-16-5-3-6-17-14;3-2(4,5)1(6)7/h3,5-6,13H,2,4,7-12H2,1H3;(H,6,7)
• InChIKey: DZTMXPLKPWWTOJ-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 118.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155868677) is 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is CCS(=O)(=O)CCN1CC2(CC(Oc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is DZTMXPLKPWWTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S.C2HF3O2/c1-2-23(19,20)9-7-18-11-15(12-18)10-13(4-8-21-15)22-14-16-5-3-6-17-14;3-2(4,5)1(6)7/h3,5-6,13H,2,4,7-12H2,1H3;(H,6,7).

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

2-(2-ethylsulfonylethyl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of 1.16, 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-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).