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

C25H23BrFN3O2 — CID 42663751

IUPAC3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C25H23BrFN3O2/c26-20-3-1-2-19(17-20)25(32)28-22-8-10-23(11-9-22)29-12-14-30(15-13-29)24(31)16-18-4-6-21(27)7-5-18/h1-11,17H,12-16H2,(H,28,32)
InChIKeyLVAWYBKJLDYKFU-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.73
Rot. Bonds5

About 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide

3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 42663751) has the molecular formula C25H23BrFN3O2 and a molecular weight of 496.38 g/mol. Its IUPAC name is 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
PubChem CID42663751
Molecular FormulaC25H23BrFN3O2
Molecular Weight496.38 g/mol
Exact Mass495.10
IUPAC Name3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1)c1cccc(Br)c1
InChIInChI=1S/C25H23BrFN3O2/c26-20-3-1-2-19(17-20)25(32)28-22-8-10-23(11-9-22)29-12-14-30(15-13-29)24(31)16-18-4-6-21(27)7-5-18/h1-11,17H,12-16H2,(H,28,32)
InChIKeyLVAWYBKJLDYKFU-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-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42767021
3-bromo-N-[4-[2-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-oxoethyl]phenyl]benzamide
CID 166352585
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55656852
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
3-bromo-N-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 87042205
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(3-bromobenzoyl)amino]acetate
CID 31228874
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1421697
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide (CID 42663751) is 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-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)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is LVAWYBKJLDYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN3O2/c26-20-3-1-2-19(17-20)25(32)28-22-8-10-23(11-9-22)29-12-14-30(15-13-29)24(31)16-18-4-6-21(27)7-5-18/h1-11,17H,12-16H2,(H,28,32).
What are the key properties of 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
3-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 3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 42663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).