1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone

C20H20BrFN2O2 — CID 5207021

IUPAC1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C20H20BrFN2O2/c1-13-11-19(18(22)12-16(13)14(2)25)23-7-9-24(10-8-23)20(26)15-5-3-4-6-17(15)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKXVLUXSNSCMDBT-UHFFFAOYSA-N
MW419.29 g/mol
LogP4.06
Rot. Bonds3

About 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone

1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone (PubChem CID 5207021) 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]-5-fluoro-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
PubChem CID5207021
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C20H20BrFN2O2/c1-13-11-19(18(22)12-16(13)14(2)25)23-7-9-24(10-8-23)20(26)15-5-3-4-6-17(15)21/h3-6,11-12H,7-10H2,1-2H3
InChIKeyKXVLUXSNSCMDBT-UHFFFAOYSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one
CID 1339605
1-[5-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1037110
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
1-[5-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 975790
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethanone
CID 775594
(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075509
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone (CID 5207021) is 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone is CC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C.
What is the InChIKey of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
The InChIKey is KXVLUXSNSCMDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c1-13-11-19(18(22)12-16(13)14(2)25)23-7-9-24(10-8-23)20(26)15-5-3-4-6-17(15)21/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone?
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone has a molecular weight of 419.29 g/mol, XLogP of 4.06, 3 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]-5-fluoro-2-methylphenyl]ethanone is sourced from PubChem (CID 5207021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).