5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide

C33H32BrFI2N4O3 — CID 159834623

About 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide

5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 159834623) has the molecular formula C33H32BrFI2N4O3 and a molecular weight of 885.35 g/mol. Its IUPAC name is 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

• Compound Name: 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide
• PubChem CID: 159834623
• Molecular Formula: C33H32BrFI2N4O3
• Molecular Weight: 885.35 g/mol
• Exact Mass: 883.97
• IUPAC Name: 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide
• SMILES: Cc1cc(I)ccc1Nc1ccc(Br)cc1C(=O)NC1CC1.Cc1cc(I)ccc1Nc1ccc(F)cc1C(=O)NCCO
• InChI: InChI=1S/C17H16BrIN2O.C16H16FIN2O2/c1-10-8-12(19)3-7-15(10)21-16-6-2-11(18)9-14(16)17(22)20-13-4-5-13;1-10-8-12(18)3-5-14(10)20-15-4-2-11(17)9-13(15)16(22)19-6-7-21/h2-3,6-9,13,21H,4-5H2,1H3,(H,20,22);2-5,8-9,20-21H,6-7H2,1H3,(H,19,22)
• InChIKey: NNXAUKJHZPEESZ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 102.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.35
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide?

The IUPAC name of 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide (CID 159834623) is 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide.

What is the SMILES notation for 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide?

The canonical SMILES for 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1ccc(Br)cc1C(=O)NC1CC1.Cc1cc(I)ccc1Nc1ccc(F)cc1C(=O)NCCO.

What is the InChIKey of 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide?

The InChIKey is NNXAUKJHZPEESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrIN2O.C16H16FIN2O2/c1-10-8-12(19)3-7-15(10)21-16-6-2-11(18)9-14(16)17(22)20-13-4-5-13;1-10-8-12(18)3-5-14(10)20-15-4-2-11(17)9-13(15)16(22)19-6-7-21/h2-3,6-9,13,21H,4-5H2,1H3,(H,20,22);2-5,8-9,20-21H,6-7H2,1H3,(H,19,22).

What are the key properties of 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide?

5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 885.35 g/mol, XLogP of 8.20, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-cyclopropyl-2-(4-iodo-2-methylanilino)benzamide;5-fluoro-N-(2-hydroxyethyl)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 159834623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).