2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide

C21H15F7IN3O2 — CID 118369849

About 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide

2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide (PubChem CID 118369849) has the molecular formula C21H15F7IN3O2 and a molecular weight of 601.26 g/mol. Its IUPAC name is 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide
• PubChem CID: 118369849
• Molecular Formula: C21H15F7IN3O2
• Molecular Weight: 601.26 g/mol
• Exact Mass: 601.01
• IUPAC Name: 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide
• SMILES: CC(C)(C#N)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C21H15F7IN3O2/c1-18(2,10-30)32-17(34)15-13(4-3-5-14(15)29)16(33)31-12-8-6-11(7-9-12)19(22,20(23,24)25)21(26,27)28/h3-9H,1-2H3,(H,31,33)(H,32,34)
• InChIKey: FNJQSWACGJCHJP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.26
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide?

The IUPAC name of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide (CID 118369849) is 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide.

What is the SMILES notation for 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide?

The canonical SMILES for 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide is CC(C)(C#N)NC(=O)c1c(I)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide?

The InChIKey is FNJQSWACGJCHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7IN3O2/c1-18(2,10-30)32-17(34)15-13(4-3-5-14(15)29)16(33)31-12-8-6-11(7-9-12)19(22,20(23,24)25)21(26,27)28/h3-9H,1-2H3,(H,31,33)(H,32,34).

What are the key properties of 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide?

2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide has a molecular weight of 601.26 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-iodobenzene-1,2-dicarboxamide is sourced from PubChem (CID 118369849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).