N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide

C33H26F6IN3O5 — CID 175618311

About N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide

N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide (PubChem CID 175618311) has the molecular formula C33H26F6IN3O5 and a molecular weight of 785.48 g/mol. Its IUPAC name is N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide
• PubChem CID: 175618311
• Molecular Formula: C33H26F6IN3O5
• Molecular Weight: 785.48 g/mol
• Exact Mass: 785.08
• IUPAC Name: N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide
• SMILES: Cc1ccc(N(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c2c(C(=O)NOC[C@H]3COC(C)(C)O3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C33H26F6IN3O5/c1-16-4-11-26(24(37)12-16)43(32(45)19-6-8-21(34)27(38)29(19)41-25-10-5-17(40)13-23(25)36)30-20(7-9-22(35)28(30)39)31(44)42-47-15-18-14-46-33(2,3)48-18/h4-13,18,41H,14-15H2,1-3H3,(H,42,44)/t18-/m1/s1
• InChIKey: ZXNMYLKKEADQTE-GOSISDBHSA-N
• XLogP: 7.97
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.48
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide?

The IUPAC name of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide (CID 175618311) is N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide.

What is the SMILES notation for N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide?

The canonical SMILES for N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide is Cc1ccc(N(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c2c(C(=O)NOC[C@H]3COC(C)(C)O3)ccc(F)c2F)c(F)c1.

What is the InChIKey of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide?

The InChIKey is ZXNMYLKKEADQTE-GOSISDBHSA-N. The full InChI is InChI=1S/C33H26F6IN3O5/c1-16-4-11-26(24(37)12-16)43(32(45)19-6-8-21(34)27(38)29(19)41-25-10-5-17(40)13-23(25)36)30-20(7-9-22(35)28(30)39)31(44)42-47-15-18-14-46-33(2,3)48-18/h4-13,18,41H,14-15H2,1-3H3,(H,42,44)/t18-/m1/s1.

What are the key properties of N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide?

N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide has a molecular weight of 785.48 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-2,3-difluorophenyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-fluoro-4-methylphenyl)benzamide is sourced from PubChem (CID 175618311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).