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

C21H14BrCl3F5N3O3 — CID 138703166

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

N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide (PubChem CID 138703166) has the molecular formula C21H14BrCl3F5N3O3 and a molecular weight of 637.61 g/mol. Its IUPAC name is N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
• PubChem CID: 138703166
• Molecular Formula: C21H14BrCl3F5N3O3
• Molecular Weight: 637.61 g/mol
• Exact Mass: 634.92
• IUPAC Name: N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
• SMILES: O=C(Nc1ccc(F)c(NC(=O)C(Br)CC(F)(F)F)c1F)c1cc(NC(=O)C2CC2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H14BrCl3F5N3O3/c22-11(7-21(28,29)30)19(36)33-16-13(26)3-4-14(15(16)27)32-17(34)9-5-8(1-2-12(9)23)31-18(35)10-6-20(10,24)25/h1-5,10-11H,6-7H2,(H,31,35)(H,32,34)(H,33,36)
• InChIKey: FYIJPBKWMUIVMX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.61
LogP ≤ 5	6.66
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-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide?

The IUPAC name of N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide (CID 138703166) is N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide.

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

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

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

The InChIKey is FYIJPBKWMUIVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl3F5N3O3/c22-11(7-21(28,29)30)19(36)33-16-13(26)3-4-14(15(16)27)32-17(34)9-5-8(1-2-12(9)23)31-18(35)10-6-20(10,24)25/h1-5,10-11H,6-7H2,(H,31,35)(H,32,34)(H,33,36).

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

N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide has a molecular weight of 637.61 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-bromo-4,4,4-trifluorobutanoyl)amino]-2,4-difluorophenyl]-2-chloro-5-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 138703166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).