4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid

C16H22F3N3O6 — CID 138608560

IUPAC4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(CN2CCOCC2=O)c(C(OC)OC)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4.C2HF3O2/c1-15-11-5-4-10(13(16-11)14(19-2)20-3)8-17-6-7-21-9-12(17)18;3-2(4,5)1(6)7/h4-5,14H,6-9H2,1-3H3,(H,15,16);(H,6,7)
InChIKeyOIOSEWLNYGAURJ-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.41
Rot. Bonds6

About 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid

4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 138608560) has the molecular formula C16H22F3N3O6 and a molecular weight of 409.36 g/mol. Its IUPAC name is 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid
PubChem CID138608560
Molecular FormulaC16H22F3N3O6
Molecular Weight409.36 g/mol
Exact Mass409.15
IUPAC Name4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(CN2CCOCC2=O)c(C(OC)OC)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O4.C2HF3O2/c1-15-11-5-4-10(13(16-11)14(19-2)20-3)8-17-6-7-21-9-12(17)18;3-2(4,5)1(6)7/h4-5,14H,6-9H2,1-3H3,(H,15,16);(H,6,7)
InChIKeyOIOSEWLNYGAURJ-UHFFFAOYSA-N
XLogP1.41
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid (CID 138608560) is 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid is CNc1ccc(CN2CCOCC2=O)c(C(OC)OC)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OIOSEWLNYGAURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4.C2HF3O2/c1-15-11-5-4-10(13(16-11)14(19-2)20-3)8-17-6-7-21-9-12(17)18;3-2(4,5)1(6)7/h4-5,14H,6-9H2,1-3H3,(H,15,16);(H,6,7).
What are the key properties of 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid?
4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 409.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]morpholin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138608560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).