2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide

C₂₁H₁₂Cl₅FN₄O₂ — CID 122619229

About 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide (PubChem CID 122619229) has the molecular formula C₂₁H₁₂Cl₅FN₄O₂ and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide
• PubChem CID: 122619229
• Molecular Formula: C₂₁H₁₂Cl₅FN₄O₂
• Molecular Weight: 548.62 g/mol
• Exact Mass: 545.94
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide
• SMILES: O=C(Nc1ncc(F)cn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H12Cl5FN4O2/c22-10-3-9(4-11(23)5-10)16-17(21(16,25)26)19(33)30-13-1-2-15(24)14(6-13)18(32)31-20-28-7-12(27)8-29-20/h1-8,16-17H,(H,30,33)(H,28,29,31,32)
• InChIKey: KTSIVGFXHDOMDT-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide (CID 122619229) is 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide is O=C(Nc1ncc(F)cn1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?

The InChIKey is KTSIVGFXHDOMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl5FN4O2/c22-10-3-9(4-11(23)5-10)16-17(21(16,25)26)19(33)30-13-1-2-15(24)14(6-13)18(32)31-20-28-7-12(27)8-29-20/h1-8,16-17H,(H,30,33)(H,28,29,31,32).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide has a molecular weight of 548.62 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-(5-fluoropyrimidin-2-yl)benzamide is sourced from PubChem (CID 122619229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122619229 — identifiers, structure, computed properties (public domain)

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