2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide

C25H18Cl5N3O3 — CID 122619293

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide (PubChem CID 122619293) has the molecular formula C25H18Cl5N3O3 and a molecular weight of 585.70 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide
• PubChem CID: 122619293
• Molecular Formula: C25H18Cl5N3O3
• Molecular Weight: 585.70 g/mol
• Exact Mass: 582.98
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide
• SMILES: CNC(=O)c1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
• InChI: InChI=1S/C25H18Cl5N3O3/c1-31-22(34)12-2-4-16(5-3-12)32-23(35)18-11-17(6-7-19(18)28)33-24(36)21-20(25(21,29)30)13-8-14(26)10-15(27)9-13/h2-11,20-21H,1H3,(H,31,34)(H,32,35)(H,33,36)/t20-,21+/m0/s1
• InChIKey: WKKWKBMVYYYZPF-LEWJYISDSA-N
• XLogP: 6.78
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	6.78
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 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide (CID 122619293) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide is CNC(=O)c1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide?

The InChIKey is WKKWKBMVYYYZPF-LEWJYISDSA-N. The full InChI is InChI=1S/C25H18Cl5N3O3/c1-31-22(34)12-2-4-16(5-3-12)32-23(35)18-11-17(6-7-19(18)28)33-24(36)21-20(25(21,29)30)13-8-14(26)10-15(27)9-13/h2-11,20-21H,1H3,(H,31,34)(H,32,35)(H,33,36)/t20-,21+/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide has a molecular weight of 585.70 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(methylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 122619293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).