2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide

C22H18Cl3F4N3O4 — CID 166988797

About 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide

2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide (PubChem CID 166988797) has the molecular formula C22H18Cl3F4N3O4 and a molecular weight of 570.75 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide
• PubChem CID: 166988797
• Molecular Formula: C22H18Cl3F4N3O4
• Molecular Weight: 570.75 g/mol
• Exact Mass: 569.03
• IUPAC Name: 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide
• SMILES: CC(OC(F)F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(C)C3(Cl)Cl)ccc2Cl)c1F
• InChI: InChI=1S/C22H18Cl3F4N3O4/c1-8-15(22(8,24)25)20(35)30-10-3-4-12(23)11(7-10)19(34)31-14-6-5-13(26)17(16(14)27)32-18(33)9(2)36-21(28)29/h3-9,15,21H,1-2H3,(H,30,35)(H,31,34)(H,32,33)
• InChIKey: IKEPHHBSBYUJIB-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide?

The IUPAC name of 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide (CID 166988797) is 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide?

The canonical SMILES for 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide is CC(OC(F)F)C(=O)Nc1c(F)ccc(NC(=O)c2cc(NC(=O)C3C(C)C3(Cl)Cl)ccc2Cl)c1F.

What is the InChIKey of 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide?

The InChIKey is IKEPHHBSBYUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F4N3O4/c1-8-15(22(8,24)25)20(35)30-10-3-4-12(23)11(7-10)19(34)31-14-6-5-13(26)17(16(14)27)32-18(33)9(2)36-21(28)29/h3-9,15,21H,1-2H3,(H,30,35)(H,31,34)(H,32,33).

What are the key properties of 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide?

2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide has a molecular weight of 570.75 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(2,2-dichloro-3-methylcyclopropanecarbonyl)amino]-N-[3-[2-(difluoromethoxy)propanoylamino]-2,4-difluorophenyl]benzamide is sourced from PubChem (CID 166988797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).