methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate

C21H24FN3O3 — CID 109029946

IUPACmethyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H24FN3O3/c1-28-21(27)16-5-4-6-17(15-16)23-20(26)9-10-24-11-13-25(14-12-24)19-8-3-2-7-18(19)22/h2-8,15H,9-14H2,1H3,(H,23,26)
InChIKeyDZDFXXWENCJERX-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.76
Rot. Bonds6

About methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate

methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate (PubChem CID 109029946) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
PubChem CID109029946
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C21H24FN3O3/c1-28-21(27)16-5-4-6-17(15-16)23-20(26)9-10-24-11-13-25(14-12-24)19-8-3-2-7-18(19)22/h2-8,15H,9-14H2,1H3,(H,23,26)
InChIKeyDZDFXXWENCJERX-UHFFFAOYSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109029942
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029947
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 771783
N-(3-fluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 740647
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365
N-(3-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 2901592
N-(3-fluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide;oxalic acid
CID 171154645
methyl 3-[3-(4-formylpiperazin-1-yl)propanoylamino]benzoate
CID 109018056
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide;hydrochloride
CID 44782286
N-(3-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 36846051
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate (CID 109029946) is methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
The InChIKey is DZDFXXWENCJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-21(27)16-5-4-6-17(15-16)23-20(26)9-10-24-11-13-25(14-12-24)19-8-3-2-7-18(19)22/h2-8,15H,9-14H2,1H3,(H,23,26).
What are the key properties of methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate has a molecular weight of 385.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate is sourced from PubChem (CID 109029946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).