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

C21H24FN3O3 — CID 109029947

IUPACmethyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H24FN3O3/c1-28-21(27)16-6-8-17(9-7-16)23-20(26)10-11-24-12-14-25(15-13-24)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,23,26)
InChIKeyKBUAWYFUDIAYPH-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.76
Rot. Bonds6

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

methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate (PubChem CID 109029947) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
PubChem CID109029947
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H24FN3O3/c1-28-21(27)16-6-8-17(9-7-16)23-20(26)10-11-24-12-14-25(15-13-24)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,23,26)
InChIKeyKBUAWYFUDIAYPH-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

methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029946
N-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109029942
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
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)propanamide;hydrochloride
CID 44782286
N-(3-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 2901592
N-(4-acetylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668840
N-(4-ethylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 109029533
N-(3-fluorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide;oxalic acid
CID 171154645
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 31628376
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 109012608
methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
CID 109004477

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate (CID 109029947) is methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
The InChIKey is KBUAWYFUDIAYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-21(27)16-6-8-17(9-7-16)23-20(26)10-11-24-12-14-25(15-13-24)19-5-3-2-4-18(19)22/h2-9H,10-15H2,1H3,(H,23,26).
What are the key properties of methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate?
methyl 4-[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 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate is sourced from PubChem (CID 109029947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).