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

C29H31FN2O4 — CID 22264872

IUPACbenzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCC1CN(C(=O)COc2ccccc2C(=O)OCc2ccccc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O4/c1-21-17-32(22(2)16-31(21)18-23-12-14-25(30)15-13-23)28(33)20-35-27-11-7-6-10-26(27)29(34)36-19-24-8-4-3-5-9-24/h3-15,21-22H,16-20H2,1-2H3
InChIKeyVGGUFDJOKPFUJW-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.68
Rot. Bonds8

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

benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264872) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264872
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Namebenzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCC1CN(C(=O)COc2ccccc2C(=O)OCc2ccccc2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C29H31FN2O4/c1-21-17-32(22(2)16-31(21)18-23-12-14-25(30)15-13-23)28(33)20-35-27-11-7-6-10-26(27)29(34)36-19-24-8-4-3-5-9-24/h3-15,21-22H,16-20H2,1-2H3
InChIKeyVGGUFDJOKPFUJW-UHFFFAOYSA-N
XLogP4.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264872) is benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is CC1CN(C(=O)COc2ccccc2C(=O)OCc2ccccc2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is VGGUFDJOKPFUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c1-21-17-32(22(2)16-31(21)18-23-12-14-25(30)15-13-23)28(33)20-35-27-11-7-6-10-26(27)29(34)36-19-24-8-4-3-5-9-24/h3-15,21-22H,16-20H2,1-2H3.
What are the key properties of benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 490.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).