N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide

C19H11BrCl3F4N3O3 — CID 134418265

About N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide

N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide (PubChem CID 134418265) has the molecular formula C19H11BrCl3F4N3O3 and a molecular weight of 591.57 g/mol. Its IUPAC name is N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
• PubChem CID: 134418265
• Molecular Formula: C19H11BrCl3F4N3O3
• Molecular Weight: 591.57 g/mol
• Exact Mass: 588.90
• IUPAC Name: N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(F)(F)Br)c1F)c1cc(NC(=O)C2CC2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C19H11BrCl3F4N3O3/c20-19(26,27)17(33)30-14-11(24)3-4-12(13(14)25)29-15(31)8-5-7(1-2-10(8)21)28-16(32)9-6-18(9,22)23/h1-5,9H,6H2,(H,28,32)(H,29,31)(H,30,33)
• InChIKey: QEZWIELHXHSGLX-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide?

The IUPAC name of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide (CID 134418265) is N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide.

What is the SMILES notation for N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide?

The canonical SMILES for N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide is O=C(Nc1ccc(F)c(NC(=O)C(F)(F)Br)c1F)c1cc(NC(=O)C2CC2(Cl)Cl)ccc1Cl.

What is the InChIKey of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide?

The InChIKey is QEZWIELHXHSGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrCl3F4N3O3/c20-19(26,27)17(33)30-14-11(24)3-4-12(13(14)25)29-15(31)8-5-7(1-2-10(8)21)28-16(32)9-6-18(9,22)23/h1-5,9H,6H2,(H,28,32)(H,29,31)(H,30,33).

What are the key properties of N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide?

N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide has a molecular weight of 591.57 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-bromo-2,2-difluoroacetyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 134418265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).