1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone

C11H14F6N2O4 — CID 123190049

IUPAC1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone
SMILESCOC1(C(F)(F)F)CN(C(C)=O)C(O)(C(F)(F)F)CN1C(C)=O
InChIInChI=1S/C11H14F6N2O4/c1-6(20)18-5-9(23-3,11(15,16)17)19(7(2)21)4-8(18,22)10(12,13)14/h22H,4-5H2,1-3H3
InChIKeyDIYVFAQHFATLSU-UHFFFAOYSA-N
MW352.23 g/mol
LogP0.85
Rot. Bonds1

About 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone

1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone (PubChem CID 123190049) has the molecular formula C11H14F6N2O4 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone
PubChem CID123190049
Molecular FormulaC11H14F6N2O4
Molecular Weight352.23 g/mol
Exact Mass352.09
IUPAC Name1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone
SMILESCOC1(C(F)(F)F)CN(C(C)=O)C(O)(C(F)(F)F)CN1C(C)=O
InChIInChI=1S/C11H14F6N2O4/c1-6(20)18-5-9(23-3,11(15,16)17)19(7(2)21)4-8(18,22)10(12,13)14/h22H,4-5H2,1-3H3
InChIKeyDIYVFAQHFATLSU-UHFFFAOYSA-N
XLogP0.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone (CID 123190049) is 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone is COC1(C(F)(F)F)CN(C(C)=O)C(O)(C(F)(F)F)CN1C(C)=O.
What is the InChIKey of 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone?
The InChIKey is DIYVFAQHFATLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F6N2O4/c1-6(20)18-5-9(23-3,11(15,16)17)19(7(2)21)4-8(18,22)10(12,13)14/h22H,4-5H2,1-3H3.
What are the key properties of 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone?
1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone has a molecular weight of 352.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2-hydroxy-5-methoxy-2,5-bis(trifluoromethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 123190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).