N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide

C24H23BrFN3O — CID 26707974

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C24H23BrFN3O/c25-19-6-11-22(23(26)16-19)24(30)27-20-7-9-21(10-8-20)29-14-12-28(13-15-29)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,27,30)
InChIKeyLIVMYLYVDDVJSV-UHFFFAOYSA-N
MW468.37 g/mol
LogP5.16
Rot. Bonds5

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide (PubChem CID 26707974) has the molecular formula C24H23BrFN3O and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide
PubChem CID26707974
Molecular FormulaC24H23BrFN3O
Molecular Weight468.37 g/mol
Exact Mass467.10
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C24H23BrFN3O/c25-19-6-11-22(23(26)16-19)24(30)27-20-7-9-21(10-8-20)29-14-12-28(13-15-29)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,27,30)
InChIKeyLIVMYLYVDDVJSV-UHFFFAOYSA-N
XLogP5.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide (CID 26707974) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(Br)cc1F.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide?
The InChIKey is LIVMYLYVDDVJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O/c25-19-6-11-22(23(26)16-19)24(30)27-20-7-9-21(10-8-20)29-14-12-28(13-15-29)17-18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,27,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide has a molecular weight of 468.37 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-bromo-2-fluorobenzamide is sourced from PubChem (CID 26707974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).