2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

C24H24F2N2O4 — CID 71704719

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C24H24F2N2O4/c25-18-5-1-16(2-6-18)23(17-3-7-19(26)8-4-17)28-11-9-27(10-12-28)14-22-24(31)21(30)13-20(15-29)32-22/h1-8,13,23,29,31H,9-12,14-15H2
InChIKeyGISUHKFLVTWVFJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.02
Rot. Bonds6

About 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (PubChem CID 71704719) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
PubChem CID71704719
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
SMILESO=c1cc(CO)oc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C24H24F2N2O4/c25-18-5-1-16(2-6-18)23(17-3-7-19(26)8-4-17)28-11-9-27(10-12-28)14-22-24(31)21(30)13-20(15-29)32-22/h1-8,13,23,29,31H,9-12,14-15H2
InChIKeyGISUHKFLVTWVFJ-UHFFFAOYSA-N
XLogP3.02
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one (CID 71704719) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is O=c1cc(CO)oc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
The InChIKey is GISUHKFLVTWVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c25-18-5-1-16(2-6-18)23(17-3-7-19(26)8-4-17)28-11-9-27(10-12-28)14-22-24(31)21(30)13-20(15-29)32-22/h1-8,13,23,29,31H,9-12,14-15H2.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one has a molecular weight of 442.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one is sourced from PubChem (CID 71704719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).