5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide

C27H27BrClN3O3 — CID 17066233

About 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide (PubChem CID 17066233) has the molecular formula C27H27BrClN3O3 and a molecular weight of 556.89 g/mol. Its IUPAC name is 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
• PubChem CID: 17066233
• Molecular Formula: C27H27BrClN3O3
• Molecular Weight: 556.89 g/mol
• Exact Mass: 555.09
• IUPAC Name: 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1
• InChI: InChI=1S/C27H27BrClN3O3/c1-17-7-9-19(10-8-17)27(34)32-13-11-31(12-14-32)24-22(29)5-4-6-23(24)30-26(33)21-16-20(28)15-18(2)25(21)35-3/h4-10,15-16H,11-14H2,1-3H3,(H,30,33)
• InChIKey: IDQGBIQXMZNVTL-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.89
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide?

The IUPAC name of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide (CID 17066233) is 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide.

What is the SMILES notation for 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide?

The canonical SMILES for 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1.

What is the InChIKey of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide?

The InChIKey is IDQGBIQXMZNVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN3O3/c1-17-7-9-19(10-8-17)27(34)32-13-11-31(12-14-32)24-22(29)5-4-6-23(24)30-26(33)21-16-20(28)15-18(2)25(21)35-3/h4-10,15-16H,11-14H2,1-3H3,(H,30,33).

What are the key properties of 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide?

5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide has a molecular weight of 556.89 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 17066233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).