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

C26H11F13IN3O2 — CID 87288830

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

3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 87288830) has the molecular formula C26H11F13IN3O2 and a molecular weight of 771.27 g/mol. Its IUPAC name is 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 87288830
• Molecular Formula: C26H11F13IN3O2
• Molecular Weight: 771.27 g/mol
• Exact Mass: 770.97
• IUPAC Name: 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
• SMILES: N#Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3C(F)(F)F)c2F)c1
• InChI: InChI=1S/C26H11F13IN3O2/c27-18-14(5-2-6-17(18)42-20(44)12-4-1-3-11(7-12)10-41)21(45)43-19-15(23(29,30)31)8-13(9-16(19)40)22(28,25(34,35)36)24(32,33)26(37,38)39/h1-9H,(H,42,44)(H,43,45)
• InChIKey: BSQOFYLWPIXOCX-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.27
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (CID 87288830) is 3-[(3-cyanobenzoyl)amino]-2-fluoro-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 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is N#Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc3C(F)(F)F)c2F)c1.

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

The InChIKey is BSQOFYLWPIXOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H11F13IN3O2/c27-18-14(5-2-6-17(18)42-20(44)12-4-1-3-11(7-12)10-41)21(45)43-19-15(23(29,30)31)8-13(9-16(19)40)22(28,25(34,35)36)24(32,33)26(37,38)39/h1-9H,(H,42,44)(H,43,45).

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

3-[(3-cyanobenzoyl)amino]-2-fluoro-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 771.27 g/mol, XLogP of 8.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyanobenzoyl)amino]-2-fluoro-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 87288830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).