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

C25H16Cl5FN2O2 — CID 175576577

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

5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide (PubChem CID 175576577) has the molecular formula C25H16Cl5FN2O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide
• PubChem CID: 175576577
• Molecular Formula: C25H16Cl5FN2O2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 569.96
• IUPAC Name: 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide
• SMILES: C=Cc1ccc(NC(=O)c2cc(C3(C(N)=O)C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1
• InChI: InChI=1S/C25H16Cl5FN2O2/c1-2-12-3-6-20(19(31)7-12)33-22(34)17-10-14(4-5-18(17)28)24(23(32)35)21(25(24,29)30)13-8-15(26)11-16(27)9-13/h2-11,21H,1H2,(H2,32,35)(H,33,34)
• InChIKey: QHKFJUHSOJTUAE-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(4-ethenyl-2-fluorophenyl)benzamide?

The IUPAC name of 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide (CID 175576577) is 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide.

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

The canonical SMILES for 5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide is C=Cc1ccc(NC(=O)c2cc(C3(C(N)=O)C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(F)c1.

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

The InChIKey is QHKFJUHSOJTUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl5FN2O2/c1-2-12-3-6-20(19(31)7-12)33-22(34)17-10-14(4-5-18(17)28)24(23(32)35)21(25(24,29)30)13-8-15(26)11-16(27)9-13/h2-11,21H,1H2,(H2,32,35)(H,33,34).

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

5-[1-carbamoyl-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropyl]-2-chloro-N-(4-ethenyl-2-fluorophenyl)benzamide has a molecular weight of 572.68 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 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-(4-ethenyl-2-fluorophenyl)benzamide is sourced from PubChem (CID 175576577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).