1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one

C21H23FN2O2 — CID 613152

IUPAC1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H23FN2O2/c1-2-6-20(25)17-9-10-19(18(22)15-17)23-11-13-24(14-12-23)21(26)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3
InChIKeyQNVDQASZSOCKQW-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.77
Rot. Bonds5

About 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one

1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one (PubChem CID 613152) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
PubChem CID613152
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H23FN2O2/c1-2-6-20(25)17-9-10-19(18(22)15-17)23-11-13-24(14-12-23)21(26)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3
InChIKeyQNVDQASZSOCKQW-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one?
The IUPAC name of 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one (CID 613152) is 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one.
What is the SMILES notation for 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one?
The canonical SMILES for 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one is CCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one?
The InChIKey is QNVDQASZSOCKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-2-6-20(25)17-9-10-19(18(22)15-17)23-11-13-24(14-12-23)21(26)16-7-4-3-5-8-16/h3-5,7-10,15H,2,6,11-14H2,1H3.
What are the key properties of 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one?
1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one has a molecular weight of 354.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzoylpiperazin-1-yl)-3-fluorophenyl]butan-1-one is sourced from PubChem (CID 613152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).