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

C24H13Cl6N3O2 — CID 122617293

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

2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122617293) has the molecular formula C24H13Cl6N3O2 and a molecular weight of 588.11 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122617293
• Molecular Formula: C24H13Cl6N3O2
• Molecular Weight: 588.11 g/mol
• Exact Mass: 584.91
• IUPAC Name: 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: N#Cc1cc(Cl)ccc1NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H13Cl6N3O2/c25-13-1-4-19(12(7-13)10-31)33-22(34)17-9-16(2-3-18(17)28)32-23(35)21-20(24(21,29)30)11-5-14(26)8-15(27)6-11/h1-9,20-21H,(H,32,35)(H,33,34)
• InChIKey: NXNSYMIHBNAYHU-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
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 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122617293) is 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is N#Cc1cc(Cl)ccc1NC(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is NXNSYMIHBNAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl6N3O2/c25-13-1-4-19(12(7-13)10-31)33-22(34)17-9-16(2-3-18(17)28)32-23(35)21-20(24(21,29)30)11-5-14(26)8-15(27)6-11/h1-9,20-21H,(H,32,35)(H,33,34).

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

2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 588.11 g/mol, XLogP of 7.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(4-chloro-2-cyanophenyl)-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122617293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).