2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C20H21F4N3O5S — CID 155859793

About 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155859793) has the molecular formula C20H21F4N3O5S and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• PubChem CID: 155859793
• Molecular Formula: C20H21F4N3O5S
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(Cc1ccccc1F)C2
• InChI: InChI=1S/C18H20FN3O3S.C2HF3O2/c19-16-5-2-1-4-14(16)10-22-12-18(13-22)15(6-9-26(18,23)24)11-25-17-20-7-3-8-21-17;3-2(4,5)1(6)7/h1-5,7-8,15H,6,9-13H2;(H,6,7)
• InChIKey: XQIACXVWYDKPOW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 109.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.46
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155859793) is 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(Cc1ccccc1F)C2.

What is the InChIKey of 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

The InChIKey is XQIACXVWYDKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.C2HF3O2/c19-16-5-2-1-4-14(16)10-22-12-18(13-22)15(6-9-26(18,23)24)11-25-17-20-7-3-8-21-17;3-2(4,5)1(6)7/h1-5,7-8,15H,6,9-13H2;(H,6,7).

What are the key properties of 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?

2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 491.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).