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

C22H24BrFN2O2 — CID 1339605

IUPAC1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one
SMILESCCCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C22H24BrFN2O2/c1-3-6-21(27)17-14-19(24)20(13-15(17)2)25-9-11-26(12-10-25)22(28)16-7-4-5-8-18(16)23/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
InChIKeyGENVJNRPNJODOB-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.84
Rot. Bonds5

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

1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one (PubChem CID 1339605) has the molecular formula C22H24BrFN2O2 and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one
PubChem CID1339605
Molecular FormulaC22H24BrFN2O2
Molecular Weight447.35 g/mol
Exact Mass446.10
IUPAC Name1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one
SMILESCCCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3Br)CC2)cc1C
InChIInChI=1S/C22H24BrFN2O2/c1-3-6-21(27)17-14-19(24)20(13-15(17)2)25-9-11-26(12-10-25)22(28)16-7-4-5-8-18(16)23/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
InChIKeyGENVJNRPNJODOB-UHFFFAOYSA-N
XLogP4.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]ethanone
CID 5207021
ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate
CID 883191
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
(2-bromophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 17249489
[4-(2-bromophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 113079338
1-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]propan-1-one
CID 609748
(2-bromophenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075509
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
1-[4-(4-ethylpiperazin-1-yl)-5-fluoro-2-methylphenyl]propan-1-one
CID 975939
1-[5-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1037110
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one?
The IUPAC name of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one (CID 1339605) is 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one?
The canonical SMILES for 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is GENVJNRPNJODOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN2O2/c1-3-6-21(27)17-14-19(24)20(13-15(17)2)25-9-11-26(12-10-25)22(28)16-7-4-5-8-18(16)23/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3.
What are the key properties of 1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one?
1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one has a molecular weight of 447.35 g/mol, XLogP of 4.84, 5 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]butan-1-one is sourced from PubChem (CID 1339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).