(3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H19F3N2O5S — CID 155863891

About (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid

(3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155863891) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155863891
• Molecular Formula: C20H19F3N2O5S
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.10
• IUPAC Name: (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc(O)c1)N1CC2(CC(Oc3ccccn3)CS2)C1
• InChI: InChI=1S/C18H18N2O3S.C2HF3O2/c21-14-5-3-4-13(8-14)17(22)20-11-18(12-20)9-15(10-24-18)23-16-6-1-2-7-19-16;3-2(4,5)1(6)7/h1-8,15,21H,9-12H2;(H,6,7)
• InChIKey: XIHZPDSKAOAUNA-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155863891) is (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc(O)c1)N1CC2(CC(Oc3ccccn3)CS2)C1.

What is the InChIKey of (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XIHZPDSKAOAUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S.C2HF3O2/c21-14-5-3-4-13(8-14)17(22)20-11-18(12-20)9-15(10-24-18)23-16-6-1-2-7-19-16;3-2(4,5)1(6)7/h1-8,15,21H,9-12H2;(H,6,7).

What are the key properties of (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

(3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxyphenyl)-(7-pyridin-2-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).