N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine

C22H20ClF5N4O2 — CID 169107098

About N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine (PubChem CID 169107098) has the molecular formula C22H20ClF5N4O2 and a molecular weight of 502.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
• PubChem CID: 169107098
• Molecular Formula: C22H20ClF5N4O2
• Molecular Weight: 502.87 g/mol
• Exact Mass: 502.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine
• SMILES: CN1CCC(F)C1.O=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C17H10ClF4N3O2.C5H10FN/c18-12-6-11(3-4-13(12)19)25(8-26)7-10-2-1-9(5-14(10)20)16-23-24-17(27-16)15(21)22;1-7-3-2-5(6)4-7/h1-6,8,15H,7H2;5H,2-4H2,1H3
• InChIKey: QHPMNHKENXEGMN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine (CID 169107098) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine is CN1CCC(F)C1.O=CN(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

The InChIKey is QHPMNHKENXEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF4N3O2.C5H10FN/c18-12-6-11(3-4-13(12)19)25(8-26)7-10-2-1-9(5-14(10)20)16-23-24-17(27-16)15(21)22;1-7-3-2-5(6)4-7/h1-6,8,15H,7H2;5H,2-4H2,1H3.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine?

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine has a molecular weight of 502.87 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]formamide;3-fluoro-1-methylpyrrolidine is sourced from PubChem (CID 169107098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).