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

C21H22BrFN2O2 — CID 613159

IUPAC1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIInChI=1S/C21H22BrFN2O2/c1-2-3-20(26)16-6-9-19(18(23)14-16)24-10-12-25(13-11-24)21(27)15-4-7-17(22)8-5-15/h4-9,14H,2-3,10-13H2,1H3
InChIKeyGQHCTHZXUUDPTB-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.53
Rot. Bonds5

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

1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (PubChem CID 613159) has the molecular formula C21H22BrFN2O2 and a molecular weight of 433.32 g/mol. Its IUPAC name is 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
PubChem CID613159
Molecular FormulaC21H22BrFN2O2
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
InChIInChI=1S/C21H22BrFN2O2/c1-2-3-20(26)16-6-9-19(18(23)14-16)24-10-12-25(13-11-24)21(27)15-4-7-17(22)8-5-15/h4-9,14H,2-3,10-13H2,1H3
InChIKeyGQHCTHZXUUDPTB-UHFFFAOYSA-N
XLogP4.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The IUPAC name of 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one (CID 613159) is 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
The InChIKey is GQHCTHZXUUDPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O2/c1-2-3-20(26)16-6-9-19(18(23)14-16)24-10-12-25(13-11-24)21(27)15-4-7-17(22)8-5-15/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one?
1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one has a molecular weight of 433.32 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one is sourced from PubChem (CID 613159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).