1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one

C20H20BrFN2O2 — CID 545020

IUPAC1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1
InChIInChI=1S/C20H20BrFN2O2/c1-2-19(25)14-7-8-18(17(22)13-14)23-9-11-24(12-10-23)20(26)15-5-3-4-6-16(15)21/h3-8,13H,2,9-12H2,1H3
InChIKeyGCOXQBBUHWDHRI-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one

1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one (PubChem CID 545020) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
PubChem CID545020
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1
InChIInChI=1S/C20H20BrFN2O2/c1-2-19(25)14-7-8-18(17(22)13-14)23-9-11-24(12-10-23)20(26)15-5-3-4-6-16(15)21/h3-8,13H,2,9-12H2,1H3
InChIKeyGCOXQBBUHWDHRI-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
The IUPAC name of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one (CID 545020) is 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
The canonical SMILES for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one is CCC(=O)c1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
The InChIKey is GCOXQBBUHWDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-2-19(25)14-7-8-18(17(22)13-14)23-9-11-24(12-10-23)20(26)15-5-3-4-6-16(15)21/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one has a molecular weight of 419.29 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one is sourced from PubChem (CID 545020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).