1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid

C17H25F3N4O5 — CID 138608628

IUPAC1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(CN2CCN(C)CC2=O)c(C(OC)OC)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-16-12-6-5-11(14(17-12)15(21-3)22-4)9-19-8-7-18(2)10-13(19)20;3-2(4,5)1(6)7/h5-6,15H,7-10H2,1-4H3,(H,16,17);(H,6,7)
InChIKeyYZCLTYWVIQWLEU-UHFFFAOYSA-N
MW422.40 g/mol
LogP1.32
Rot. Bonds6

About 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid

1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 138608628) has the molecular formula C17H25F3N4O5 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID138608628
Molecular FormulaC17H25F3N4O5
Molecular Weight422.40 g/mol
Exact Mass422.18
IUPAC Name1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCNc1ccc(CN2CCN(C)CC2=O)c(C(OC)OC)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O3.C2HF3O2/c1-16-12-6-5-11(14(17-12)15(21-3)22-4)9-19-8-7-18(2)10-13(19)20;3-2(4,5)1(6)7/h5-6,15H,7-10H2,1-4H3,(H,16,17);(H,6,7)
InChIKeyYZCLTYWVIQWLEU-UHFFFAOYSA-N
XLogP1.32
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.32
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 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid (CID 138608628) is 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid is CNc1ccc(CN2CCN(C)CC2=O)c(C(OC)OC)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YZCLTYWVIQWLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3.C2HF3O2/c1-16-12-6-5-11(14(17-12)15(21-3)22-4)9-19-8-7-18(2)10-13(19)20;3-2(4,5)1(6)7/h5-6,15H,7-10H2,1-4H3,(H,16,17);(H,6,7).
What are the key properties of 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid?
1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.40 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethoxymethyl)-6-(methylamino)-3-pyridinyl]methyl]-4-methylpiperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138608628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).