2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C20H28F3N3O5S — CID 155830023

About 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155830023) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155830023
• Molecular Formula: C20H28F3N3O5S
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.17
• IUPAC Name: 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccnc(OCC2CCS(=O)(=O)C23CN(CC2CCCC2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O3S.C2HF3O2/c1-14-6-8-19-17(20-14)24-11-16-7-9-25(22,23)18(16)12-21(13-18)10-15-4-2-3-5-15;3-2(4,5)1(6)7/h6,8,15-16H,2-5,7,9-13H2,1H3;(H,6,7)
• InChIKey: OCZAZVZYDYBTLF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155830023) is 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC2CCS(=O)(=O)C23CN(CC2CCCC2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The InChIKey is OCZAZVZYDYBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.C2HF3O2/c1-14-6-8-19-17(20-14)24-11-16-7-9-25(22,23)18(16)12-21(13-18)10-15-4-2-3-5-15;3-2(4,5)1(6)7/h6,8,15-16H,2-5,7,9-13H2,1H3;(H,6,7).

What are the key properties of 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 479.52 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopentylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).