2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide

C25H15Cl3F4N2O2 — CID 122618120

About 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide

2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide (PubChem CID 122618120) has the molecular formula C25H15Cl3F4N2O2 and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
• PubChem CID: 122618120
• Molecular Formula: C25H15Cl3F4N2O2
• Molecular Weight: 557.76 g/mol
• Exact Mass: 556.01
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
• SMILES: C=Cc1c(F)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4F)c3)C2(Cl)Cl)cc1F
• InChI: InChI=1S/C25H15Cl3F4N2O2/c1-2-14-17(30)7-11(8-18(14)31)21-22(25(21,27)28)24(36)33-13-4-5-16(26)15(10-13)23(35)34-20-6-3-12(29)9-19(20)32/h2-10,21-22H,1H2,(H,33,36)(H,34,35)
• InChIKey: MDRNHTBBTPJYOP-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide (CID 122618120) is 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide is C=Cc1c(F)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(F)cc4F)c3)C2(Cl)Cl)cc1F.

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

The InChIKey is MDRNHTBBTPJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F4N2O2/c1-2-14-17(30)7-11(8-18(14)31)21-22(25(21,27)28)24(36)33-13-4-5-16(26)15(10-13)23(35)34-20-6-3-12(29)9-19(20)32/h2-10,21-22H,1H2,(H,33,36)(H,34,35).

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

2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide has a molecular weight of 557.76 g/mol, XLogP of 7.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(4-ethenyl-3,5-difluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 122618120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).