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

C25H12F13IN2O2 — CID 87288746

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

2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 87288746) has the molecular formula C25H12F13IN2O2 and a molecular weight of 746.26 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
• PubChem CID: 87288746
• Molecular Formula: C25H12F13IN2O2
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.97
• IUPAC Name: 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
• SMILES: O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2ccccc2F)c1
• InChI: InChI=1S/C25H12F13IN2O2/c26-16-7-2-1-6-14(16)20(43)40-13-5-3-4-11(8-13)19(42)41-18-15(22(28,29)30)9-12(10-17(18)39)21(27,24(33,34)35)23(31,32)25(36,37)38/h1-10H,(H,40,43)(H,41,42)
• InChIKey: DGPLGUXYNGBCOX-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
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-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?

The IUPAC name of 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (CID 87288746) is 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2ccccc2F)c1.

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

The InChIKey is DGPLGUXYNGBCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F13IN2O2/c26-16-7-2-1-6-14(16)20(43)40-13-5-3-4-11(8-13)19(42)41-18-15(22(28,29)30)9-12(10-17(18)39)21(27,24(33,34)35)23(31,32)25(36,37)38/h1-10H,(H,40,43)(H,41,42).

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

2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 746.26 g/mol, XLogP of 8.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 87288746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).