3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide

C25H23BrClN3O3 — CID 17092737

IUPAC3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C25H23BrClN3O3/c1-33-23-10-5-19(27)16-22(23)25(32)30-13-11-29(12-14-30)21-8-6-20(7-9-21)28-24(31)17-3-2-4-18(26)15-17/h2-10,15-16H,11-14H2,1H3,(H,28,31)
InChIKeyMZXVXUKLRZCXFA-UHFFFAOYSA-N
MW528.83 g/mol
LogP5.33
Rot. Bonds5

About 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide

3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17092737) has the molecular formula C25H23BrClN3O3 and a molecular weight of 528.83 g/mol. Its IUPAC name is 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17092737
Molecular FormulaC25H23BrClN3O3
Molecular Weight528.83 g/mol
Exact Mass527.06
IUPAC Name3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1
InChIInChI=1S/C25H23BrClN3O3/c1-33-23-10-5-19(27)16-22(23)25(32)30-13-11-29(12-14-30)21-8-6-20(7-9-21)28-24(31)17-3-2-4-18(26)15-17/h2-10,15-16H,11-14H2,1H3,(H,28,31)
InChIKeyMZXVXUKLRZCXFA-UHFFFAOYSA-N
XLogP5.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.83
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17092762
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 17092914
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylpropanamide
CID 17092937
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
5-chloro-2-methoxy-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334294
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17092844

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide (CID 17092737) is 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2)CC1.
What is the InChIKey of 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is MZXVXUKLRZCXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O3/c1-33-23-10-5-19(27)16-22(23)25(32)30-13-11-29(12-14-30)21-8-6-20(7-9-21)28-24(31)17-3-2-4-18(26)15-17/h2-10,15-16H,11-14H2,1H3,(H,28,31).
What are the key properties of 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 528.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17092737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).