N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C19H22BrFN3O+ — CID 6979251

IUPACN-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1Br
InChIInChI=1S/C19H21BrFN3O/c1-14-12-16(4-7-18(14)20)22-19(25)13-23-8-10-24(11-9-23)17-5-2-15(21)3-6-17/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1
InChIKeyPGNQXTZKCIWERH-UHFFFAOYSA-O
MW407.31 g/mol
LogP2.24
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide

N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 6979251) has the molecular formula C19H22BrFN3O+ and a molecular weight of 407.31 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID6979251
Molecular FormulaC19H22BrFN3O+
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1Br
InChIInChI=1S/C19H21BrFN3O/c1-14-12-16(4-7-18(14)20)22-19(25)13-23-8-10-24(11-9-23)17-5-2-15(21)3-6-17/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1
InChIKeyPGNQXTZKCIWERH-UHFFFAOYSA-O
XLogP2.24
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2656205
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 7022975
N-(4-fluorophenyl)-2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]acetamide
CID 2697479
N-(3-fluoro-4-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7923578
propyl 4-[[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8703836
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
N-(4-bromophenyl)-2-[4-(4-ethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 3494423

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 6979251) is N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is Cc1cc(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is PGNQXTZKCIWERH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrFN3O/c1-14-12-16(4-7-18(14)20)22-19(25)13-23-8-10-24(11-9-23)17-5-2-15(21)3-6-17/h2-7,12H,8-11,13H2,1H3,(H,22,25)/p+1.
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 407.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 6979251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).