2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide

C20H21BrFN3O3 — CID 60550834

IUPAC2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H21BrFN3O3/c1-13-10-16(19(27)17(21)11-13)20(28)25-8-6-24(7-9-25)12-18(26)23-15-4-2-14(22)3-5-15/h2-5,10-11,27H,6-9,12H2,1H3,(H,23,26)
InChIKeyMAYWPOHXZMLKLK-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.00
Rot. Bonds4

About 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 60550834) has the molecular formula C20H21BrFN3O3 and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID60550834
Molecular FormulaC20H21BrFN3O3
Molecular Weight450.31 g/mol
Exact Mass449.08
IUPAC Name2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1cc(Br)c(O)c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H21BrFN3O3/c1-13-10-16(19(27)17(21)11-13)20(28)25-8-6-24(7-9-25)12-18(26)23-15-4-2-14(22)3-5-15/h2-5,10-11,27H,6-9,12H2,1H3,(H,23,26)
InChIKeyMAYWPOHXZMLKLK-UHFFFAOYSA-N
XLogP3.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-2-[4-(2-hydroxybenzoyl)piperazin-1-yl]acetamide
CID 27849870
N-(4-fluorophenyl)-2-[4-(2-hydroxy-4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 27849701
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849985
N-(4-fluorophenyl)-2-[4-[2-(3-methylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435872
N-(2-bromo-4-methylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 36875427
N-(4-fluorophenyl)-2-[4-(2-phenoxybenzoyl)piperazin-1-yl]acetamide
CID 27849921
2-[4-(2,5-dimethylthiophene-3-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 18115509
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625
N-(3,5-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465206
N-(4-fluorophenyl)-2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]piperazin-1-yl]acetamide
CID 55699772
2-[4-(3-acetamidobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9021927

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide (CID 60550834) is 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide is Cc1cc(Br)c(O)c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is MAYWPOHXZMLKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3O3/c1-13-10-16(19(27)17(21)11-13)20(28)25-8-6-24(7-9-25)12-18(26)23-15-4-2-14(22)3-5-15/h2-5,10-11,27H,6-9,12H2,1H3,(H,23,26).
What are the key properties of 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 450.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-hydroxy-5-methylbenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 60550834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).