N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline

C22H17ClFN3O2 — CID 28777194

About N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline

N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (PubChem CID 28777194) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.

Molecular Properties

• Compound Name: N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
• PubChem CID: 28777194
• Molecular Formula: C22H17ClFN3O2
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.10
• IUPAC Name: N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
• SMILES: COc1ccc(N[C@H](c2cccc(Cl)c2)c2nnc(-c3cccc(F)c3)o2)cc1
• InChI: InChI=1S/C22H17ClFN3O2/c1-28-19-10-8-18(9-11-19)25-20(14-4-2-6-16(23)12-14)22-27-26-21(29-22)15-5-3-7-17(24)13-15/h2-13,20,25H,1H3/t20-/m1/s1
• InChIKey: YSGUKGZLBVXWER-HXUWFJFHSA-N
• XLogP: 5.74
• TPSA: 60.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?

The IUPAC name of N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (CID 28777194) is N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.

What is the SMILES notation for N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?

The canonical SMILES for N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is COc1ccc(N[C@H](c2cccc(Cl)c2)c2nnc(-c3cccc(F)c3)o2)cc1.

What is the InChIKey of N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?

The InChIKey is YSGUKGZLBVXWER-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c1-28-19-10-8-18(9-11-19)25-20(14-4-2-6-16(23)12-14)22-27-26-21(29-22)15-5-3-7-17(24)13-15/h2-13,20,25H,1H3/t20-/m1/s1.

What are the key properties of N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?

N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline has a molecular weight of 409.85 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-(3-chlorophenyl)-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 28777194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).