N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide

C24H13BrF10N2O4 — CID 149093523

About N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide

N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 149093523) has the molecular formula C24H13BrF10N2O4 and a molecular weight of 663.26 g/mol. Its IUPAC name is N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide
• PubChem CID: 149093523
• Molecular Formula: C24H13BrF10N2O4
• Molecular Weight: 663.26 g/mol
• Exact Mass: 661.99
• IUPAC Name: N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide
• SMILES: O=C(Nc1cccc(C(=O)Cc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F)c1cc[n+]([O-])cc1
• InChI: InChI=1S/C24H13BrF10N2O4/c25-15-8-12(22(29,23(30,31)32)24(33,34)35)9-18(41-21(27)28)14(15)10-17(38)13-2-1-3-16(19(13)26)36-20(39)11-4-6-37(40)7-5-11/h1-9,21H,10H2,(H,36,39)
• InChIKey: QSYRZVUGKGQTPA-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 82.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.26
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide?

The IUPAC name of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide (CID 149093523) is N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide.

What is the SMILES notation for N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide?

The canonical SMILES for N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide is O=C(Nc1cccc(C(=O)Cc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F)c1cc[n+]([O-])cc1.

What is the InChIKey of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide?

The InChIKey is QSYRZVUGKGQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrF10N2O4/c25-15-8-12(22(29,23(30,31)32)24(33,34)35)9-18(41-21(27)28)14(15)10-17(38)13-2-1-3-16(19(13)26)36-20(39)11-4-6-37(40)7-5-11/h1-9,21H,10H2,(H,36,39).

What are the key properties of N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide?

N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 663.26 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 149093523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).