4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide

C17H17BrFN3O — CID 167838985

IUPAC4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H17BrFN3O/c18-15-6-1-12(11-16(15)19)17(23)21-13-2-4-14(5-3-13)22-9-7-20-8-10-22/h1-6,11,20H,7-10H2,(H,21,23)
InChIKeyHBJMPYDRTZSYLY-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.25
Rot. Bonds3

About 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide

4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide (PubChem CID 167838985) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
PubChem CID167838985
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC Name4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(Br)c(F)c1
InChIInChI=1S/C17H17BrFN3O/c18-15-6-1-12(11-16(15)19)17(23)21-13-2-4-14(5-3-13)22-9-7-20-8-10-22/h1-6,11,20H,7-10H2,(H,21,23)
InChIKeyHBJMPYDRTZSYLY-UHFFFAOYSA-N
XLogP3.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-bromo-3-fluorophenyl)-3-fluorobenzamide
CID 65435198
N-(4-benzoylphenyl)-4-piperazin-1-ylbenzamide
CID 174547037
N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]-4-piperazin-1-ylbenzamide
CID 67112495
4-bromo-3-fluoro-N-(4-methylsulfanylphenyl)benzamide
CID 47421930
3-fluoro-4-methyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 17467075
N-(4-bromophenyl)-4-piperazin-1-ylbenzamide;tert-butyl formate
CID 160949316
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761
1-(2-fluorophenyl)-3-(4-piperazin-1-ylphenyl)urea
CID 69452265
2-[4-[(4-piperazin-1-ylbenzoyl)amino]phenoxy]propanoic acid
CID 54057200
4-bromo-N-(4-bromo-3-methoxyphenyl)-3-fluorobenzamide
CID 82867341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide (CID 167838985) is 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide?
The InChIKey is HBJMPYDRTZSYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O/c18-15-6-1-12(11-16(15)19)17(23)21-13-2-4-14(5-3-13)22-9-7-20-8-10-22/h1-6,11,20H,7-10H2,(H,21,23).
What are the key properties of 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide?
4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide has a molecular weight of 378.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 167838985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).