5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide

C27H25BrClN3O3 — CID 43914254

About 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide

5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide (PubChem CID 43914254) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
• PubChem CID: 43914254
• Molecular Formula: C27H25BrClN3O3
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.08
• IUPAC Name: 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
• SMILES: COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1
• InChI: InChI=1S/C27H25BrClN3O3/c1-35-25-11-8-20(28)17-22(25)27(34)30-21-9-10-24(23(29)18-21)31-13-15-32(16-14-31)26(33)12-7-19-5-3-2-4-6-19/h2-12,17-18H,13-16H2,1H3,(H,30,34)/b12-7+
• InChIKey: HWSHREHVRHVPMN-KPKJPENVSA-N
• XLogP: 5.73
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide?

The IUPAC name of 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide (CID 43914254) is 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide.

What is the SMILES notation for 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide?

The canonical SMILES for 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1.

What is the InChIKey of 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide?

The InChIKey is HWSHREHVRHVPMN-KPKJPENVSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-35-25-11-8-20(28)17-22(25)27(34)30-21-9-10-24(23(29)18-21)31-13-15-32(16-14-31)26(33)12-7-19-5-3-2-4-6-19/h2-12,17-18H,13-16H2,1H3,(H,30,34)/b12-7+.

What are the key properties of 5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide?

5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide has a molecular weight of 554.87 g/mol, XLogP of 5.73, 6 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-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 43914254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).