3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 155863392

About 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid

3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155863392) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155863392
• Molecular Formula: C21H29F3N2O5
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.20
• IUPAC Name: 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(COC2CCOC3(C2)CN(C(=O)CC(C)C)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N2O3.C2HF3O2/c1-14(2)9-18(22)21-12-19(13-21)10-17(7-8-24-19)23-11-16-6-4-5-15(3)20-16;3-2(4,5)1(6)7/h4-6,14,17H,7-13H2,1-3H3;(H,6,7)
• InChIKey: LNYKJZJXOXIMAN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155863392) is 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is Cc1cccc(COC2CCOC3(C2)CN(C(=O)CC(C)C)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is LNYKJZJXOXIMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-14(2)9-18(22)21-12-19(13-21)10-17(7-8-24-19)23-11-16-6-4-5-15(3)20-16;3-2(4,5)1(6)7/h4-6,14,17H,7-13H2,1-3H3;(H,6,7).

What are the key properties of 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).