6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one

C18H19ClF2N2O3 — CID 46912218

IUPAC6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3cc(F)ccc3F)CC2)c1O
InChIInChI=1S/C18H19ClF2N2O3/c19-9-14-8-16(24)18(25)17(26-14)11-23-5-3-22(4-6-23)10-12-7-13(20)1-2-15(12)21/h1-2,7-8,25H,3-6,9-11H2
InChIKeyQITJLVAZJABFBJ-UHFFFAOYSA-N
MW384.81 g/mol
LogP2.68
Rot. Bonds5

About 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one

6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 46912218) has the molecular formula C18H19ClF2N2O3 and a molecular weight of 384.81 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID46912218
Molecular FormulaC18H19ClF2N2O3
Molecular Weight384.81 g/mol
Exact Mass384.11
IUPAC Name6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESO=c1cc(CCl)oc(CN2CCN(Cc3cc(F)ccc3F)CC2)c1O
InChIInChI=1S/C18H19ClF2N2O3/c19-9-14-8-16(24)18(25)17(26-14)11-23-5-3-22(4-6-23)10-12-7-13(20)1-2-15(12)21/h1-2,7-8,25H,3-6,9-11H2
InChIKeyQITJLVAZJABFBJ-UHFFFAOYSA-N
XLogP2.68
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 46912218) is 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is O=c1cc(CCl)oc(CN2CCN(Cc3cc(F)ccc3F)CC2)c1O.
What is the InChIKey of 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is QITJLVAZJABFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N2O3/c19-9-14-8-16(24)18(25)17(26-14)11-23-5-3-22(4-6-23)10-12-7-13(20)1-2-15(12)21/h1-2,7-8,25H,3-6,9-11H2.
What are the key properties of 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 384.81 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 46912218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).