1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide

C27H21F7IN3O3 — CID 140681298

About 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide (PubChem CID 140681298) has the molecular formula C27H21F7IN3O3 and a molecular weight of 695.37 g/mol. Its IUPAC name is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide
• PubChem CID: 140681298
• Molecular Formula: C27H21F7IN3O3
• Molecular Weight: 695.37 g/mol
• Exact Mass: 695.05
• IUPAC Name: 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide
• SMILES: CON=C(CNC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C)c1ccccc1
• InChI: InChI=1S/C27H21F7IN3O3/c1-15-13-17(25(28,26(29,30)31)27(32,33)34)11-12-20(15)37-23(39)18-9-6-10-19(35)22(18)24(40)36-14-21(38-41-2)16-7-4-3-5-8-16/h3-13H,14H2,1-2H3,(H,36,40)(H,37,39)
• InChIKey: RBAYFEMXSPQUIK-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.37
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide?

The IUPAC name of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide (CID 140681298) is 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide.

What is the SMILES notation for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide?

The canonical SMILES for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide is CON=C(CNC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C)c1ccccc1.

What is the InChIKey of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide?

The InChIKey is RBAYFEMXSPQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7IN3O3/c1-15-13-17(25(28,26(29,30)31)27(32,33)34)11-12-20(15)37-23(39)18-9-6-10-19(35)22(18)24(40)36-14-21(38-41-2)16-7-4-3-5-8-16/h3-13H,14H2,1-2H3,(H,36,40)(H,37,39).

What are the key properties of 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide?

1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide has a molecular weight of 695.37 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methoxyimino-2-phenylethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 140681298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).