5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide

C18H13Cl2F6N3O3 — CID 76530344

About 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide

5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide (PubChem CID 76530344) has the molecular formula C18H13Cl2F6N3O3 and a molecular weight of 504.21 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide
• PubChem CID: 76530344
• Molecular Formula: C18H13Cl2F6N3O3
• Molecular Weight: 504.21 g/mol
• Exact Mass: 503.02
• IUPAC Name: 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide
• SMILES: CON=C(CNC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)c(Cl)c2)c1)C(F)(F)F
• InChI: InChI=1S/C18H13Cl2F6N3O3/c1-31-29-14(18(24,25)26)7-27-15(30)10-4-11(9-2-3-12(19)13(20)5-9)16(28-6-10)32-8-17(21,22)23/h2-6H,7-8H2,1H3,(H,27,30)
• InChIKey: NEELUFIBZDNGKI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.21
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide?

The IUPAC name of 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide (CID 76530344) is 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide?

The canonical SMILES for 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide is CON=C(CNC(=O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)c(Cl)c2)c1)C(F)(F)F.

What is the InChIKey of 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide?

The InChIKey is NEELUFIBZDNGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F6N3O3/c1-31-29-14(18(24,25)26)7-27-15(30)10-4-11(9-2-3-12(19)13(20)5-9)16(28-6-10)32-8-17(21,22)23/h2-6H,7-8H2,1H3,(H,27,30).

What are the key properties of 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide?

5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide has a molecular weight of 504.21 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-6-(2,2,2-trifluoroethoxy)-N-(3,3,3-trifluoro-2-methoxyiminopropyl)pyridine-3-carboxamide is sourced from PubChem (CID 76530344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).