methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

C23H25Br2FN2O4 — CID 22264021

IUPACmethyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(Br)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(Br)c1
InChIInChI=1S/C23H25Br2FN2O4/c1-14-11-28(15(2)10-27(14)12-16-4-6-18(26)7-5-16)21(29)13-32-22-19(24)8-17(9-20(22)25)23(30)31-3/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVABMZFIHZUKRLB-UHFFFAOYSA-N
MW572.27 g/mol
LogP4.64
Rot. Bonds6

About methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264021) has the molecular formula C23H25Br2FN2O4 and a molecular weight of 572.27 g/mol. Its IUPAC name is methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264021
Molecular FormulaC23H25Br2FN2O4
Molecular Weight572.27 g/mol
Exact Mass570.02
IUPAC Namemethyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cc(Br)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(Br)c1
InChIInChI=1S/C23H25Br2FN2O4/c1-14-11-28(15(2)10-27(14)12-16-4-6-18(26)7-5-16)21(29)13-32-22-19(24)8-17(9-20(22)25)23(30)31-3/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVABMZFIHZUKRLB-UHFFFAOYSA-N
XLogP4.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264021) is methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1cc(Br)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(Br)c1.
What is the InChIKey of methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is VABMZFIHZUKRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br2FN2O4/c1-14-11-28(15(2)10-27(14)12-16-4-6-18(26)7-5-16)21(29)13-32-22-19(24)8-17(9-20(22)25)23(30)31-3/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 572.27 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).