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

C25H23BrFN3O2 — CID 42663752

IUPAC4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrFN3O2/c26-20-5-3-19(4-6-20)25(32)28-22-9-11-23(12-10-22)29-13-15-30(16-14-29)24(31)17-18-1-7-21(27)8-2-18/h1-12H,13-17H2,(H,28,32)
InChIKeyOXOFDAQUGYWAAW-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.73
Rot. Bonds5

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

4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 42663752) has the molecular formula C25H23BrFN3O2 and a molecular weight of 496.38 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
PubChem CID42663752
Molecular FormulaC25H23BrFN3O2
Molecular Weight496.38 g/mol
Exact Mass495.10
IUPAC Name4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrFN3O2/c26-20-5-3-19(4-6-20)25(32)28-22-9-11-23(12-10-22)29-13-15-30(16-14-29)24(31)17-18-1-7-21(27)8-2-18/h1-12H,13-17H2,(H,28,32)
InChIKeyOXOFDAQUGYWAAW-UHFFFAOYSA-N
XLogP4.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.73
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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Related Compounds

N-(4-(4-(3-aminocarbonyl-phenyl)-piperazin-1-yl)-butyl)-4-bromo-benzamide
CID 16066765
3-[(4-bromobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664133
N-(1-benzylpiperidin-4-yl)-N-(4-bromophenyl)benzamide
CID 10049361
3-bromo-N-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide
CID 168284447
4-bromo-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 668693
N-[4-(4-acetylpiperazin-1-yl)phenyl]benzamide
CID 843001
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 1132516
N-(2-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1208567
N-(4-{[3-(4-bromophenyl)-3-oxo-1-propen-1-yl]amino}phenyl)acetamide
CID 2267567
CID 6602834
CID 6602834
1-{4-[4-(2-Bromobenzoyl)-1-piperazinyl]-3-fluorophenyl}-1-propanone
CID 545020
1-[4-[4-(2-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]butan-1-one
CID 613157

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide (CID 42663752) is 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is OXOFDAQUGYWAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN3O2/c26-20-5-3-19(4-6-20)25(32)28-22-9-11-23(12-10-22)29-13-15-30(16-14-29)24(31)17-18-1-7-21(27)8-2-18/h1-12H,13-17H2,(H,28,32).
What are the key properties of 4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
4-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 496.38 g/mol, XLogP of 4.73, 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-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42663752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).