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

C19H26F3N3O5S — CID 155836613

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

2-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155836613) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155836613
• Molecular Formula: C19H26F3N3O5S
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-(cyclobutylmethyl)-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(CC2CCC2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3S.C2HF3O2/c1-13-5-7-18-16(19-13)23-10-15-6-8-24(21,22)17(15)11-20(12-17)9-14-3-2-4-14;3-2(4,5)1(6)7/h5,7,14-15H,2-4,6,8-12H2,1H3;(H,6,7)
• InChIKey: FSTCCCNJRTUDPQ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-8-[(4-methylpyrimidin-2-yl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155836613) is 2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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(CC2CCC2)C3)n1.O=C(O)C(F)(F)F.

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

The InChIKey is FSTCCCNJRTUDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-13-5-7-18-16(19-13)23-10-15-6-8-24(21,22)17(15)11-20(12-17)9-14-3-2-4-14;3-2(4,5)1(6)7/h5,7,14-15H,2-4,6,8-12H2,1H3;(H,6,7).

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

2-(cyclobutylmethyl)-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 465.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutylmethyl)-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 155836613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).