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

C24H24F2N2O3 — CID 71704296

IUPAC2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C24H24F2N2O3/c1-16-14-21(29)24(30)22(31-16)15-27-10-12-28(13-11-27)23(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-9,14,23,30H,10-13,15H2,1H3
InChIKeyQFGBIRMTZNQBIG-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.84
Rot. Bonds5

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

2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 71704296) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID71704296
Molecular FormulaC24H24F2N2O3
Molecular Weight426.46 g/mol
Exact Mass426.18
IUPAC Name2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C24H24F2N2O3/c1-16-14-21(29)24(30)22(31-16)15-27-10-12-28(13-11-27)23(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-9,14,23,30H,10-13,15H2,1H3
InChIKeyQFGBIRMTZNQBIG-UHFFFAOYSA-N
XLogP3.84
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylpyran-4-one?
The IUPAC name of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one (CID 71704296) is 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is QFGBIRMTZNQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-16-14-21(29)24(30)22(31-16)15-27-10-12-28(13-11-27)23(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18/h2-9,14,23,30H,10-13,15H2,1H3.
What are the key properties of 2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one?
2-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 426.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylpyran-4-one is sourced from PubChem (CID 71704296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).