N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C22H12BrCl5FN3O2 — CID 122618175

About N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122618175) has the molecular formula C22H12BrCl5FN3O2 and a molecular weight of 626.52 g/mol. Its IUPAC name is N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122618175
• Molecular Formula: C22H12BrCl5FN3O2
• Molecular Weight: 626.52 g/mol
• Exact Mass: 622.85
• IUPAC Name: N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: O=C(Nc1cnc(F)c(Br)c1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H12BrCl5FN3O2/c23-15-7-13(8-30-19(15)29)32-20(33)14-6-12(1-2-16(14)26)31-21(34)18-17(22(18,27)28)9-3-10(24)5-11(25)4-9/h1-8,17-18H,(H,31,34)(H,32,33)
• InChIKey: DLOXRLRAQXOOOZ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122618175) is N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is O=C(Nc1cnc(F)c(Br)c1)c1cc(NC(=O)C2C(c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is DLOXRLRAQXOOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrCl5FN3O2/c23-15-7-13(8-30-19(15)29)32-20(33)14-6-12(1-2-16(14)26)31-21(34)18-17(22(18,27)28)9-3-10(24)5-11(25)4-9/h1-8,17-18H,(H,31,34)(H,32,33).

What are the key properties of N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 626.52 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-6-fluoro-3-pyridinyl)-2-chloro-5-[[2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122618175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).