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

C20H27F3N2O5 — CID 155861620

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

1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155861620) has the molecular formula C20H27F3N2O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155861620
• Molecular Formula: C20H27F3N2O5
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.19
• IUPAC Name: 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
• SMILES: CCCC(=O)N1CC2(CC(OCc3cncc(C)c3)CCO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N2O3.C2HF3O2/c1-3-4-17(21)20-12-18(13-20)8-16(5-6-23-18)22-11-15-7-14(2)9-19-10-15;3-2(4,5)1(6)7/h7,9-10,16H,3-6,8,11-13H2,1-2H3;(H,6,7)
• InChIKey: IQLSNXRTHWWUJP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid (CID 155861620) is 1-[8-[(5-methyl-3-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 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is CCCC(=O)N1CC2(CC(OCc3cncc(C)c3)CCO2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is IQLSNXRTHWWUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2HF3O2/c1-3-4-17(21)20-12-18(13-20)8-16(5-6-23-18)22-11-15-7-14(2)9-19-10-15;3-2(4,5)1(6)7/h7,9-10,16H,3-6,8,11-13H2,1-2H3;(H,6,7).

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

1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).