1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid

C13H21F3N4O4 — CID 166435958

IUPAC1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1CNCCN1C(=O)CN1CCNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N4O2.C2HF3O2/c1-9-6-12-3-5-15(9)11(17)8-14-4-2-13-7-10(14)16;3-2(4,5)1(6)7/h9,12-13H,2-8H2,1H3;(H,6,7)
InChIKeyLSLKORXLMJDGCO-UHFFFAOYSA-N
MW354.33 g/mol
LogP-1.13
Rot. Bonds2

About 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid

1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 166435958) has the molecular formula C13H21F3N4O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID166435958
Molecular FormulaC13H21F3N4O4
Molecular Weight354.33 g/mol
Exact Mass354.15
IUPAC Name1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1CNCCN1C(=O)CN1CCNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N4O2.C2HF3O2/c1-9-6-12-3-5-15(9)11(17)8-14-4-2-13-7-10(14)16;3-2(4,5)1(6)7/h9,12-13H,2-8H2,1H3;(H,6,7)
InChIKeyLSLKORXLMJDGCO-UHFFFAOYSA-N
XLogP-1.13
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid (CID 166435958) is 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid is CC1CNCCN1C(=O)CN1CCNCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LSLKORXLMJDGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2.C2HF3O2/c1-9-6-12-3-5-15(9)11(17)8-14-4-2-13-7-10(14)16;3-2(4,5)1(6)7/h9,12-13H,2-8H2,1H3;(H,6,7).
What are the key properties of 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid?
1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 354.33 g/mol, XLogP of -1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166435958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).