5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide

C24H16Cl4FIN2O2 — CID 146269629

About 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide

5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide (PubChem CID 146269629) has the molecular formula C24H16Cl4FIN2O2 and a molecular weight of 652.12 g/mol. Its IUPAC name is 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide.

Molecular Properties

• Compound Name: 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide
• PubChem CID: 146269629
• Molecular Formula: C24H16Cl4FIN2O2
• Molecular Weight: 652.12 g/mol
• Exact Mass: 649.90
• IUPAC Name: 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide
• SMILES: O=CC1(CNc2ccc(I)c(C(=O)Nc3ccc(F)cc3)c2)C(c2cc(Cl)cc(Cl)c2)C1(Cl)Cl
• InChI: InChI=1S/C24H16Cl4FIN2O2/c25-14-7-13(8-15(26)9-14)21-23(12-33,24(21,27)28)11-31-18-5-6-20(30)19(10-18)22(34)32-17-3-1-16(29)2-4-17/h1-10,12,21,31H,11H2,(H,32,34)
• InChIKey: BRBGLYOXYBQOAY-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.12
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide?

The IUPAC name of 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide (CID 146269629) is 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide.

What is the SMILES notation for 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide?

The canonical SMILES for 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide is O=CC1(CNc2ccc(I)c(C(=O)Nc3ccc(F)cc3)c2)C(c2cc(Cl)cc(Cl)c2)C1(Cl)Cl.

What is the InChIKey of 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide?

The InChIKey is BRBGLYOXYBQOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl4FIN2O2/c25-14-7-13(8-15(26)9-14)21-23(12-33,24(21,27)28)11-31-18-5-6-20(30)19(10-18)22(34)32-17-3-1-16(29)2-4-17/h1-10,12,21,31H,11H2,(H,32,34).

What are the key properties of 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide?

5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide has a molecular weight of 652.12 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,2-dichloro-3-(3,5-dichlorophenyl)-1-formylcyclopropyl]methylamino]-N-(4-fluorophenyl)-2-iodobenzamide is sourced from PubChem (CID 146269629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).