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

C20H12Cl6F2N2O2 — CID 122632814

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

2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide (PubChem CID 122632814) has the molecular formula C20H12Cl6F2N2O2 and a molecular weight of 563.04 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide
• PubChem CID: 122632814
• Molecular Formula: C20H12Cl6F2N2O2
• Molecular Weight: 563.04 g/mol
• Exact Mass: 559.90
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide
• SMILES: O=C(NC1CC1(F)F)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C20H12Cl6F2N2O2/c21-10-2-1-8(5-9(10)17(31)30-13-6-19(13,27)28)29-18(32)15-14(20(15,25)26)7-3-11(22)16(24)12(23)4-7/h1-5,13-15H,6H2,(H,29,32)(H,30,31)
• InChIKey: LTQJKYZITFPHLR-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide (CID 122632814) is 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide is O=C(NC1CC1(F)F)c1cc(NC(=O)C2C(c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is LTQJKYZITFPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl6F2N2O2/c21-10-2-1-8(5-9(10)17(31)30-13-6-19(13,27)28)29-18(32)15-14(20(15,25)26)7-3-11(22)16(24)12(23)4-7/h1-5,13-15H,6H2,(H,29,32)(H,30,31).

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

2-chloro-5-[[2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide has a molecular weight of 563.04 g/mol, XLogP of 6.96, 5 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-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,2-difluorocyclopropyl)benzamide is sourced from PubChem (CID 122632814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).