5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide

C25H18Cl5N3O4 — CID 175576812

About 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide

5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide (PubChem CID 175576812) has the molecular formula C25H18Cl5N3O4 and a molecular weight of 601.70 g/mol. Its IUPAC name is 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide
• PubChem CID: 175576812
• Molecular Formula: C25H18Cl5N3O4
• Molecular Weight: 601.70 g/mol
• Exact Mass: 598.97
• IUPAC Name: 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide
• SMILES: Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)c1cc(C2(C(N)=O)C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C25H18Cl5N3O4/c1-11-6-20(33(36)37)12(2)5-19(11)32-22(34)17-9-14(3-4-18(17)28)24(23(31)35)21(25(24,29)30)13-7-15(26)10-16(27)8-13/h3-10,21H,1-2H3,(H2,31,35)(H,32,34)
• InChIKey: NFHMTGWDKDTLPP-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	7.12
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 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide?

The IUPAC name of 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide (CID 175576812) is 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide.

What is the SMILES notation for 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide?

The canonical SMILES for 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)c1cc(C2(C(N)=O)C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide?

The InChIKey is NFHMTGWDKDTLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl5N3O4/c1-11-6-20(33(36)37)12(2)5-19(11)32-22(34)17-9-14(3-4-18(17)28)24(23(31)35)21(25(24,29)30)13-7-15(26)10-16(27)8-13/h3-10,21H,1-2H3,(H2,31,35)(H,32,34).

What are the key properties of 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide?

5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide has a molecular weight of 601.70 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(2,5-dimethyl-4-nitrophenyl)benzamide is sourced from PubChem (CID 175576812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).