2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide

C26H13F14IN2O2 — CID 87288739

About 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide

2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 87288739) has the molecular formula C26H13F14IN2O2 and a molecular weight of 778.28 g/mol. Its IUPAC name is 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 87288739
• Molecular Formula: C26H13F14IN2O2
• Molecular Weight: 778.28 g/mol
• Exact Mass: 777.98
• IUPAC Name: 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
• SMILES: CN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F
• InChI: InChI=1S/C26H13F14IN2O2/c1-43(21(45)11-5-7-13(27)8-6-11)17-4-2-3-14(18(17)28)20(44)42-19-15(23(30,31)32)9-12(10-16(19)41)22(29,25(35,36)37)24(33,34)26(38,39)40/h2-10H,1H3,(H,42,44)
• InChIKey: RWWJNTTVYMUUQA-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.28
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (CID 87288739) is 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is CN(C(=O)c1ccc(F)cc1)c1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F.

What is the InChIKey of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RWWJNTTVYMUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F14IN2O2/c1-43(21(45)11-5-7-13(27)8-6-11)17-4-2-3-14(18(17)28)20(44)42-19-15(23(30,31)32)9-12(10-16(19)41)22(29,25(35,36)37)24(33,34)26(38,39)40/h2-10H,1H3,(H,42,44).

What are the key properties of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 778.28 g/mol, XLogP of 9.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87288739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).