[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate

C28H25BrClN3O6 — CID 166352365

About [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate (PubChem CID 166352365) has the molecular formula C28H25BrClN3O6 and a molecular weight of 614.88 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate
• PubChem CID: 166352365
• Molecular Formula: C28H25BrClN3O6
• Molecular Weight: 614.88 g/mol
• Exact Mass: 613.06
• IUPAC Name: [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate
• SMILES: Cc1cc(Br)ccc1C(=O)N1CCCC(C(=O)OC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1
• InChI: InChI=1S/C28H25BrClN3O6/c1-17-14-20(29)9-11-22(17)27(35)32-13-5-8-19(16-32)28(36)39-25(18-6-3-2-4-7-18)26(34)31-21-10-12-23(30)24(15-21)33(37)38/h2-4,6-7,9-12,14-15,19,25H,5,8,13,16H2,1H3,(H,31,34)
• InChIKey: AGOVFJXOQJBJHO-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.88
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate?

The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate (CID 166352365) is [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate.

What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate?

The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate is Cc1cc(Br)ccc1C(=O)N1CCCC(C(=O)OC(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2)C1.

What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate?

The InChIKey is AGOVFJXOQJBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClN3O6/c1-17-14-20(29)9-11-22(17)27(35)32-13-5-8-19(16-32)28(36)39-25(18-6-3-2-4-7-18)26(34)31-21-10-12-23(30)24(15-21)33(37)38/h2-4,6-7,9-12,14-15,19,25H,5,8,13,16H2,1H3,(H,31,34).

What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate?

[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate has a molecular weight of 614.88 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 166352365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).