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

C24H16Cl5N3O4 — CID 122618161

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide (PubChem CID 122618161) has the molecular formula C24H16Cl5N3O4 and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide
• PubChem CID: 122618161
• Molecular Formula: C24H16Cl5N3O4
• Molecular Weight: 587.67 g/mol
• Exact Mass: 584.96
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H16Cl5N3O4/c1-11-6-16(32(35)36)3-5-19(11)31-22(33)17-10-15(2-4-18(17)27)30-23(34)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21H,1H3,(H,30,34)(H,31,33)/t20-,21+/m0/s1
• InChIKey: VYBAUZCBUJBSTJ-LEWJYISDSA-N
• XLogP: 7.64
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-methyl-4-nitrophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide (CID 122618161) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is VYBAUZCBUJBSTJ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H16Cl5N3O4/c1-11-6-16(32(35)36)3-5-19(11)31-22(33)17-10-15(2-4-18(17)27)30-23(34)21-20(24(21,28)29)12-7-13(25)9-14(26)8-12/h2-10,20-21H,1H3,(H,30,34)(H,31,33)/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-(2-methyl-4-nitrophenyl)benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(2-methyl-4-nitrophenyl)benzamide has a molecular weight of 587.67 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methyl-4-nitrophenyl)benzamide is sourced from PubChem (CID 122618161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).