N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

C25H18Cl4FN3O3 — CID 122618862

About N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618862) has the molecular formula C25H18Cl4FN3O3 and a molecular weight of 569.25 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122618862
• Molecular Formula: C25H18Cl4FN3O3
• Molecular Weight: 569.25 g/mol
• Exact Mass: 567.01
• IUPAC Name: N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
• InChI: InChI=1S/C25H18Cl4FN3O3/c1-12(34)31-14-3-5-15(6-4-14)32-23(35)17-11-16(7-8-18(17)26)33-24(36)22-21(25(22,28)29)13-2-9-20(30)19(27)10-13/h2-11,21-22H,1H3,(H,31,34)(H,32,35)(H,33,36)/t21-,22+/m0/s1
• InChIKey: ALUJBLFYOWQYAJ-FCHUYYIVSA-N
• XLogP: 6.87
• 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	569.25
LogP ≤ 5	6.87
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 N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618862) is N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is CC(=O)Nc1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1.

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

The InChIKey is ALUJBLFYOWQYAJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H18Cl4FN3O3/c1-12(34)31-14-3-5-15(6-4-14)32-23(35)17-11-16(7-8-18(17)26)33-24(36)22-21(25(22,28)29)13-2-9-20(30)19(27)10-13/h2-11,21-22H,1H3,(H,31,34)(H,32,35)(H,33,36)/t21-,22+/m0/s1.

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

N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 569.25 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).