2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C24H26F6N2O5S — CID 155862399

About 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862399) has the molecular formula C24H26F6N2O5S and a molecular weight of 568.54 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862399
• Molecular Formula: C24H26F6N2O5S
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2CC3(CC(OCc4cccnc4)CS3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N2OS.2C2HF3O2/c1-16-4-2-5-17(8-16)11-22-14-20(15-22)9-19(13-24-20)23-12-18-6-3-7-21-10-18;2*3-2(4,5)1(6)7/h2-8,10,19H,9,11-15H2,1H3;2*(H,6,7)
• InChIKey: CPOBZQQETNFHAQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 155862399) is 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CC3(CC(OCc4cccnc4)CS3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CPOBZQQETNFHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.2C2HF3O2/c1-16-4-2-5-17(8-16)11-22-14-20(15-22)9-19(13-24-20)23-12-18-6-3-7-21-10-18;2*3-2(4,5)1(6)7/h2-8,10,19H,9,11-15H2,1H3;2*(H,6,7).

What are the key properties of 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?

2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methylphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).