N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide

C25H23Br2FN3O2+ — CID 4205509

IUPACN-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Br
InChIInChI=1S/C25H22Br2FN3O2/c26-17-9-10-22(19(15-17)25(33)18-5-1-2-6-20(18)27)29-24(32)16-30-11-13-31(14-12-30)23-8-4-3-7-21(23)28/h1-10,15H,11-14,16H2,(H,29,32)/p+1
InChIKeyGOPRRADXBYZIJU-UHFFFAOYSA-O
MW576.28 g/mol
LogP3.93
Rot. Bonds6

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

N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 4205509) has the molecular formula C25H23Br2FN3O2+ and a molecular weight of 576.28 g/mol. Its IUPAC name is N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID4205509
Molecular FormulaC25H23Br2FN3O2+
Molecular Weight576.28 g/mol
Exact Mass574.01
IUPAC NameN-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Br
InChIInChI=1S/C25H22Br2FN3O2/c26-17-9-10-22(19(15-17)25(33)18-5-1-2-6-20(18)27)29-24(32)16-30-11-13-31(14-12-30)23-8-4-3-7-21(23)28/h1-10,15H,11-14,16H2,(H,29,32)/p+1
InChIKeyGOPRRADXBYZIJU-UHFFFAOYSA-O
XLogP3.93
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.28
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2064231
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 2539642
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2172531
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
N-(3-chloro-4-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2086316
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2654094
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
2-[4-(2,6-difluorobenzoyl)piperazin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 5072019

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide (CID 4205509) is N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1ccc(Br)cc1C(=O)c1ccccc1Br.
What is the InChIKey of N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is GOPRRADXBYZIJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22Br2FN3O2/c26-17-9-10-22(19(15-17)25(33)18-5-1-2-6-20(18)27)29-24(32)16-30-11-13-31(14-12-30)23-8-4-3-7-21(23)28/h1-10,15H,11-14,16H2,(H,29,32)/p+1.
What are the key properties of N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide?
N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 576.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 4205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).