3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one

C18H20F3N2O4+ — CID 6986787

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)12-2-1-3-13(8-12)23-6-4-22(5-7-23)10-16-17(26)15(25)9-14(11-24)27-16/h1-3,8-9,24,26H,4-7,10-11H2/p+1
InChIKeyMBDATXMJEXDIJI-UHFFFAOYSA-O
MW385.36 g/mol
LogP0.76
Rot. Bonds4

About 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one (PubChem CID 6986787) has the molecular formula C18H20F3N2O4+ and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one
PubChem CID6986787
Molecular FormulaC18H20F3N2O4+
Molecular Weight385.36 g/mol
Exact Mass385.14
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one
SMILESO=c1cc(CO)oc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O
InChIInChI=1S/C18H19F3N2O4/c19-18(20,21)12-2-1-3-13(8-12)23-6-4-22(5-7-23)10-16-17(26)15(25)9-14(11-24)27-16/h1-3,8-9,24,26H,4-7,10-11H2/p+1
InChIKeyMBDATXMJEXDIJI-UHFFFAOYSA-O
XLogP0.76
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one (CID 6986787) is 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one is O=c1cc(CO)oc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one?
The InChIKey is MBDATXMJEXDIJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F3N2O4/c19-18(20,21)12-2-1-3-13(8-12)23-6-4-22(5-7-23)10-16-17(26)15(25)9-14(11-24)27-16/h1-3,8-9,24,26H,4-7,10-11H2/p+1.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one has a molecular weight of 385.36 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 6986787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).