N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide

C24H13BrF11N3O3 — CID 87289168

About N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide

N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 87289168) has the molecular formula C24H13BrF11N3O3 and a molecular weight of 680.27 g/mol. Its IUPAC name is N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 87289168
• Molecular Formula: C24H13BrF11N3O3
• Molecular Weight: 680.27 g/mol
• Exact Mass: 679.00
• IUPAC Name: N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide
• SMILES: CN(C(=O)c1cc[n+]([O-])cc1)c1cccc(C(=O)N(Br)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F
• InChI: InChI=1S/C24H13BrF11N3O3/c1-37(19(40)12-7-9-38(42)10-8-12)17-4-2-3-14(18(17)26)20(41)39(25)16-6-5-13(11-15(16)22(28,29)30)21(27,23(31,32)33)24(34,35)36/h2-11H,1H3
• InChIKey: ZGOZNBTYOKRZES-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 67.56 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.27
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide (CID 87289168) is N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide.

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

The canonical SMILES for N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide is CN(C(=O)c1cc[n+]([O-])cc1)c1cccc(C(=O)N(Br)c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F.

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

The InChIKey is ZGOZNBTYOKRZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrF11N3O3/c1-37(19(40)12-7-9-38(42)10-8-12)17-4-2-3-14(18(17)26)20(41)39(25)16-6-5-13(11-15(16)22(28,29)30)21(27,23(31,32)33)24(34,35)36/h2-11H,1H3.

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

N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 680.27 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[bromo-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 87289168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).