4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide

C24H23BrFN3O — CID 4666756

IUPAC4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H23BrFN3O/c25-20-7-5-18(6-8-20)24(30)27-21-9-11-22(12-10-21)29-15-13-28(14-16-29)17-19-3-1-2-4-23(19)26/h1-12H,13-17H2,(H,27,30)
InChIKeyDXUCFHPNMJTKKH-UHFFFAOYSA-N
MW468.37 g/mol
LogP5.16
Rot. Bonds5

About 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide

4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 4666756) has the molecular formula C24H23BrFN3O and a molecular weight of 468.37 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
PubChem CID4666756
Molecular FormulaC24H23BrFN3O
Molecular Weight468.37 g/mol
Exact Mass467.10
IUPAC Name4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H23BrFN3O/c25-20-7-5-18(6-8-20)24(30)27-21-9-11-22(12-10-21)29-15-13-28(14-16-29)17-19-3-1-2-4-23(19)26/h1-12H,13-17H2,(H,27,30)
InChIKeyDXUCFHPNMJTKKH-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 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide (CID 4666756) is 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is DXUCFHPNMJTKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN3O/c25-20-7-5-18(6-8-20)24(30)27-21-9-11-22(12-10-21)29-15-13-28(14-16-29)17-19-3-1-2-4-23(19)26/h1-12H,13-17H2,(H,27,30).
What are the key properties of 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide?
4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide 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 4-bromo-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 4666756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).