[N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate

C30H15BrF11N3O4 — CID 176548883

About [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate

[N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate (PubChem CID 176548883) has the molecular formula C30H15BrF11N3O4 and a molecular weight of 770.35 g/mol. Its IUPAC name is [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate
• PubChem CID: 176548883
• Molecular Formula: C30H15BrF11N3O4
• Molecular Weight: 770.35 g/mol
• Exact Mass: 769.01
• IUPAC Name: [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate
• SMILES: O=C(ON(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F)c1cccnc1
• InChI: InChI=1S/C30H15BrF11N3O4/c31-20-13-17(27(33,29(37,38)39)30(40,41)42)12-19(28(34,35)36)23(20)44-24(46)18-9-4-10-21(22(18)32)45(25(47)15-6-2-1-3-7-15)49-26(48)16-8-5-11-43-14-16/h1-14H,(H,44,46)
• InChIKey: SFFASSZFKSWGJY-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.35
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate (CID 176548883) is [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate.

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

The canonical SMILES for [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate is O=C(ON(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F)c1cccnc1.

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

The InChIKey is SFFASSZFKSWGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15BrF11N3O4/c31-20-13-17(27(33,29(37,38)39)30(40,41)42)12-19(28(34,35)36)23(20)44-24(46)18-9-4-10-21(22(18)32)45(25(47)15-6-2-1-3-7-15)49-26(48)16-8-5-11-43-14-16/h1-14H,(H,44,46).

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

[N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate has a molecular weight of 770.35 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [N-benzoyl-3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]-2-fluoroanilino] pyridine-3-carboxylate is sourced from PubChem (CID 176548883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).