(1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate

C12H20F3N3O2 — CID 153408588

IUPAC(1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate
SMILESCN1CCN(C2CCNCC2)CC1OC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3N3O2/c1-17-6-7-18(9-2-4-16-5-3-9)8-10(17)20-11(19)12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyDWZZLXOCFOBVSR-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.42
Rot. Bonds2

About (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate

(1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate (PubChem CID 153408588) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate
PubChem CID153408588
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name(1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate
SMILESCN1CCN(C2CCNCC2)CC1OC(=O)C(F)(F)F
InChIInChI=1S/C12H20F3N3O2/c1-17-6-7-18(9-2-4-16-5-3-9)8-10(17)20-11(19)12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyDWZZLXOCFOBVSR-UHFFFAOYSA-N
XLogP0.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate (CID 153408588) is (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate is CN1CCN(C2CCNCC2)CC1OC(=O)C(F)(F)F.
What is the InChIKey of (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is DWZZLXOCFOBVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c1-17-6-7-18(9-2-4-16-5-3-9)8-10(17)20-11(19)12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate?
(1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 295.31 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4-piperidin-4-ylpiperazin-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 153408588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).