N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide

C23H14BrF9N4O4 — CID 147853172

About N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide

N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide (PubChem CID 147853172) has the molecular formula C23H14BrF9N4O4 and a molecular weight of 661.28 g/mol. Its IUPAC name is N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide.

Molecular Properties

• Compound Name: N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide
• PubChem CID: 147853172
• Molecular Formula: C23H14BrF9N4O4
• Molecular Weight: 661.28 g/mol
• Exact Mass: 660.01
• IUPAC Name: N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide
• SMILES: N#CC1(NC(=O)C(=O)Nc2cccc(C(=O)Nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)F)c2)CC1
• InChI: InChI=1S/C23H14BrF9N4O4/c24-13-7-11(21(27,22(28,29)30)23(31,32)33)8-14(41-19(25)26)15(13)36-16(38)10-2-1-3-12(6-10)35-17(39)18(40)37-20(9-34)4-5-20/h1-3,6-8,19H,4-5H2,(H,35,39)(H,36,38)(H,37,40)
• InChIKey: HVFIQMBBYSICNK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.28
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide?

The IUPAC name of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide (CID 147853172) is N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide.

What is the SMILES notation for N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide?

The canonical SMILES for N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide is N#CC1(NC(=O)C(=O)Nc2cccc(C(=O)Nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)F)c2)CC1.

What is the InChIKey of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide?

The InChIKey is HVFIQMBBYSICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF9N4O4/c24-13-7-11(21(27,22(28,29)30)23(31,32)33)8-14(41-19(25)26)15(13)36-16(38)10-2-1-3-12(6-10)35-17(39)18(40)37-20(9-34)4-5-20/h1-3,6-8,19H,4-5H2,(H,35,39)(H,36,38)(H,37,40).

What are the key properties of N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide?

N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide has a molecular weight of 661.28 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]phenyl]-N'-(1-cyanocyclopropyl)oxamide is sourced from PubChem (CID 147853172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).