[4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate

C12H17F3N2O3 — CID 67084880

IUPAC[4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C1CNCCN1C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)20-9-3-1-8(2-4-9)17-6-5-16-7-10(17)18/h8-9,16H,1-7H2
InChIKeyKEJPUUNNXRKOOT-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.83
Rot. Bonds2

About [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate

[4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 67084880) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID67084880
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name[4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C1CNCCN1C1CCC(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)20-9-3-1-8(2-4-9)17-6-5-16-7-10(17)18/h8-9,16H,1-7H2
InChIKeyKEJPUUNNXRKOOT-UHFFFAOYSA-N
XLogP0.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate (CID 67084880) is [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate is O=C1CNCCN1C1CCC(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is KEJPUUNNXRKOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c13-12(14,15)11(19)20-9-3-1-8(2-4-9)17-6-5-16-7-10(17)18/h8-9,16H,1-7H2.
What are the key properties of [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate?
[4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 294.27 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopiperazin-1-yl)cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67084880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).