N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide

C23H11BrF10IN3O2 — CID 87289066

About N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide (PubChem CID 87289066) has the molecular formula C23H11BrF10IN3O2 and a molecular weight of 758.15 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide
• PubChem CID: 87289066
• Molecular Formula: C23H11BrF10IN3O2
• Molecular Weight: 758.15 g/mol
• Exact Mass: 756.89
• IUPAC Name: N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide
• SMILES: O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2cccnc2I)c1
• InChI: InChI=1S/C23H11BrF10IN3O2/c24-15-9-11(20(25,22(29,30)31)23(32,33)34)8-14(21(26,27)28)16(15)38-18(39)10-3-1-4-12(7-10)37-19(40)13-5-2-6-36-17(13)35/h1-9H,(H,37,40)(H,38,39)
• InChIKey: LMICRFFINJWLSI-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.15
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide?

The IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide (CID 87289066) is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide?

The canonical SMILES for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide is O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(NC(=O)c2cccnc2I)c1.

What is the InChIKey of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide?

The InChIKey is LMICRFFINJWLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrF10IN3O2/c24-15-9-11(20(25,22(29,30)31)23(32,33)34)8-14(21(26,27)28)16(15)38-18(39)10-3-1-4-12(7-10)37-19(40)13-5-2-6-36-17(13)35/h1-9H,(H,37,40)(H,38,39).

What are the key properties of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide?

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide has a molecular weight of 758.15 g/mol, XLogP of 8.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-2-iodopyridine-3-carboxamide is sourced from PubChem (CID 87289066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).