2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

C23H15Cl5FN3O3 — CID 122619076

About 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122619076) has the molecular formula C23H15Cl5FN3O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122619076
• Molecular Formula: C23H15Cl5FN3O3
• Molecular Weight: 577.65 g/mol
• Exact Mass: 574.95
• IUPAC Name: 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: COc1nccc(NC(=O)c2cc(NC(=O)C3C(c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1Cl
• InChI: InChI=1S/C23H15Cl5FN3O3/c1-35-22-19(26)16(6-7-30-22)32-20(33)12-9-11(3-4-13(12)24)31-21(34)18-17(23(18,27)28)10-2-5-15(29)14(25)8-10/h2-9,17-18H,1H3,(H,31,34)(H,30,32,33)
• InChIKey: KYZJNCBKYQXJPD-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	6.97
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-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122619076) is 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is COc1nccc(NC(=O)c2cc(NC(=O)C3C(c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)c1Cl.

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

The InChIKey is KYZJNCBKYQXJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl5FN3O3/c1-35-22-19(26)16(6-7-30-22)32-20(33)12-9-11(3-4-13(12)24)31-21(34)18-17(23(18,27)28)10-2-5-15(29)14(25)8-10/h2-9,17-18H,1H3,(H,31,34)(H,30,32,33).

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

2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 577.65 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3-chloro-2-methoxy-4-pyridinyl)-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122619076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).