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

C21H27F3N2O6 — CID 155859792

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

[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859792) has the molecular formula C21H27F3N2O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859792
• Molecular Formula: C21H27F3N2O6
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.18
• IUPAC Name: [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cncc(COC2CCOC3(C2)CN(C(=O)C2CCOC2)C3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N2O4.C2HF3O2/c1-14-6-15(9-20-8-14)10-24-17-3-5-25-19(7-17)12-21(13-19)18(22)16-2-4-23-11-16;3-2(4,5)1(6)7/h6,8-9,16-17H,2-5,7,10-13H2,1H3;(H,6,7)
• InChIKey: LFNGAVHCJXCBBH-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155859792) is [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cncc(COC2CCOC3(C2)CN(C(=O)C2CCOC2)C3)c1.O=C(O)C(F)(F)F.

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

The InChIKey is LFNGAVHCJXCBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4.C2HF3O2/c1-14-6-15(9-20-8-14)10-24-17-3-5-25-19(7-17)12-21(13-19)18(22)16-2-4-23-11-16;3-2(4,5)1(6)7/h6,8-9,16-17H,2-5,7,10-13H2,1H3;(H,6,7).

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

[8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(5-methyl-3-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).