3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide

C28H20F10IN3O3 — CID 87301301

About 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide

3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide (PubChem CID 87301301) has the molecular formula C28H20F10IN3O3 and a molecular weight of 763.37 g/mol. Its IUPAC name is 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide.

Molecular Properties

• Compound Name: 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide
• PubChem CID: 87301301
• Molecular Formula: C28H20F10IN3O3
• Molecular Weight: 763.37 g/mol
• Exact Mass: 763.04
• IUPAC Name: 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide
• SMILES: CNC(=O)CCN(C(=O)c1ccccc1)c1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C28H20F10IN3O3/c1-40-22(43)12-13-41(23(44)16-6-3-2-4-7-16)19-9-5-8-17(14-19)24(45)42(39)21-11-10-18(15-20(21)26(30,31)32)25(29,27(33,34)35)28(36,37)38/h2-11,14-15H,12-13H2,1H3,(H,40,43)
• InChIKey: GLILQBWDBOFCEV-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.37
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide?

The IUPAC name of 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide (CID 87301301) is 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide.

What is the SMILES notation for 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide?

The canonical SMILES for 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide is CNC(=O)CCN(C(=O)c1ccccc1)c1cccc(C(=O)N(I)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1.

What is the InChIKey of 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide?

The InChIKey is GLILQBWDBOFCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F10IN3O3/c1-40-22(43)12-13-41(23(44)16-6-3-2-4-7-16)19-9-5-8-17(14-19)24(45)42(39)21-11-10-18(15-20(21)26(30,31)32)25(29,27(33,34)35)28(36,37)38/h2-11,14-15H,12-13H2,1H3,(H,40,43).

What are the key properties of 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide?

3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide has a molecular weight of 763.37 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl-[3-(methylamino)-3-oxopropyl]amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]-N-iodobenzamide is sourced from PubChem (CID 87301301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).