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

C20H18F4N2O4S — CID 155859569

About (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid

(4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859569) has the molecular formula C20H18F4N2O4S and a molecular weight of 458.43 g/mol. Its IUPAC name is (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859569
• Molecular Formula: C20H18F4N2O4S
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.09
• IUPAC Name: (4-fluorophenyl)-(7-pyridin-3-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(c1ccc(F)cc1)N1CC2(CC(Oc3cccnc3)CS2)C1
• InChI: InChI=1S/C18H17FN2O2S.C2HF3O2/c19-14-5-3-13(4-6-14)17(22)21-11-18(12-21)8-16(10-24-18)23-15-2-1-7-20-9-15;3-2(4,5)1(6)7/h1-7,9,16H,8,10-12H2;(H,6,7)
• InChIKey: HTVXFFYYXJKALB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155859569) is (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-fluorophenyl)-(7-pyridin-3-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(c1ccc(F)cc1)N1CC2(CC(Oc3cccnc3)CS2)C1.

What is the InChIKey of (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is HTVXFFYYXJKALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S.C2HF3O2/c19-14-5-3-13(4-6-14)17(22)21-11-18(12-21)8-16(10-24-18)23-15-2-1-7-20-9-15;3-2(4,5)1(6)7/h1-7,9,16H,8,10-12H2;(H,6,7).

What are the key properties of (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid?

(4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).