N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide

C24H20BrCl2N3O2 — CID 17319284

IUPACN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cc(Br)ccc1Cl
InChIInChI=1S/C24H20BrCl2N3O2/c25-17-6-8-20(26)19(14-17)23(31)28-18-7-9-22(21(27)15-18)29-10-12-30(13-11-29)24(32)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,28,31)
InChIKeyYLGQIPCALRBCMK-UHFFFAOYSA-N
MW533.25 g/mol
LogP5.97
Rot. Bonds4

About N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide (PubChem CID 17319284) has the molecular formula C24H20BrCl2N3O2 and a molecular weight of 533.25 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
PubChem CID17319284
Molecular FormulaC24H20BrCl2N3O2
Molecular Weight533.25 g/mol
Exact Mass531.01
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cc(Br)ccc1Cl
InChIInChI=1S/C24H20BrCl2N3O2/c25-17-6-8-20(26)19(14-17)23(31)28-18-7-9-22(21(27)15-18)29-10-12-30(13-11-29)24(32)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,28,31)
InChIKeyYLGQIPCALRBCMK-UHFFFAOYSA-N
XLogP5.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 55.97
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-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]naphthalene-2-carboxamide
CID 17111820
5-bromo-2-chloro-N-(3-chloro-4-morpholin-4-ylphenyl)benzamide
CID 3540597
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
5-bromo-2-chloro-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17172946
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
CID 17111799
N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-bromo-2-chlorobenzamide
CID 1259192
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 22586990
5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 43914254
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide (CID 17319284) is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cc(Br)ccc1Cl.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide?
The InChIKey is YLGQIPCALRBCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2N3O2/c25-17-6-8-20(26)19(14-17)23(31)28-18-7-9-22(21(27)15-18)29-10-12-30(13-11-29)24(32)16-4-2-1-3-5-16/h1-9,14-15H,10-13H2,(H,28,31).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide?
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide has a molecular weight of 533.25 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide is sourced from PubChem (CID 17319284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).