3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one

C17H24F3N3O4 — CID 91821740

IUPAC3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)12-23-3-1-21(2-4-23)11-15-16(25)14(24)9-13(27-15)10-22-5-7-26-8-6-22/h9,25H,1-8,10-12H2
InChIKeyOZBOQORUZXBCAD-UHFFFAOYSA-N
MW391.39 g/mol
LogP0.86
Rot. Bonds5

About 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one

3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 91821740) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID91821740
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)12-23-3-1-21(2-4-23)11-15-16(25)14(24)9-13(27-15)10-22-5-7-26-8-6-22/h9,25H,1-8,10-12H2
InChIKeyOZBOQORUZXBCAD-UHFFFAOYSA-N
XLogP0.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

3-hydroxy-1-methyl-2,6-bis(morpholinomethyl)pyridin-4(1H)-one
CID 71701660
3-Hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71591127
3-hydroxy-6-(piperidin-1-ylmethyl)-2-((4-(2,2,2-trifluoroethyl)piperazin-1-yl)methyl)-4H-pyran-4-one
CID 91823157
3-Hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71590995
2-[[4-(2-Ethoxyethyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591132
2,2'-[Piperazine-1,4-diylbis(methylene)]bis(3-hydroxy-4H-pyran-4-one)
CID 71430582
3-hydroxy-2-(morpholinomethyl)-6-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 91636870
3-hydroxy-2-((4-methylpiperazin-1-yl)methyl)-6-(morpholinomethyl)-4H-pyran-4-one
CID 91823693
3-hydroxy-6-(morpholinomethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
CID 100015455

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one (CID 91821740) is 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one is O=c1cc(CN2CCOCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is OZBOQORUZXBCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c18-17(19,20)12-23-3-1-21(2-4-23)11-15-16(25)14(24)9-13(27-15)10-22-5-7-26-8-6-22/h9,25H,1-8,10-12H2.
What are the key properties of 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 391.39 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 91821740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).