N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C26H18Cl6N2O3 — CID 147965755

About N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 147965755) has the molecular formula C26H18Cl6N2O3 and a molecular weight of 619.16 g/mol. Its IUPAC name is N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 147965755
• Molecular Formula: C26H18Cl6N2O3
• Molecular Weight: 619.16 g/mol
• Exact Mass: 615.94
• IUPAC Name: N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CC(=O)Nc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)cc(Cl)c2Cl)cc1
• InChI: InChI=1S/C26H18Cl6N2O3/c1-12(35)33-17-4-2-13(3-5-17)6-21(36)19-10-18(11-20(29)24(19)30)34-25(37)23-22(26(23,31)32)14-7-15(27)9-16(28)8-14/h2-5,7-11,22-23H,6H2,1H3,(H,33,35)(H,34,37)
• InChIKey: IQJFDNVDFNEFRT-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.16
LogP ≤ 5	8.21
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 N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 147965755) is N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CC(=O)Nc1ccc(CC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)cc(Cl)c2Cl)cc1.

What is the InChIKey of N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is IQJFDNVDFNEFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl6N2O3/c1-12(35)33-17-4-2-13(3-5-17)6-21(36)19-10-18(11-20(29)24(19)30)34-25(37)23-22(26(23,31)32)14-7-15(27)9-16(28)8-14/h2-5,7-11,22-23H,6H2,1H3,(H,33,35)(H,34,37).

What are the key properties of N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 619.16 g/mol, XLogP of 8.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4-acetamidophenyl)acetyl]-4,5-dichlorophenyl]-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 147965755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).