N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine

C20H15Cl2FN4O — CID 86287844

About N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine

N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 86287844) has the molecular formula C20H15Cl2FN4O and a molecular weight of 417.27 g/mol. Its IUPAC name is N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

• Compound Name: N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
• PubChem CID: 86287844
• Molecular Formula: C20H15Cl2FN4O
• Molecular Weight: 417.27 g/mol
• Exact Mass: 416.06
• IUPAC Name: N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
• SMILES: Fc1cc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c(Cl)cc1Cl
• InChI: InChI=1S/C20H15Cl2FN4O/c21-14-10-15(22)16(23)9-13(14)19-26-27-20(28-19)18(17-7-4-8-24-17)25-11-12-5-2-1-3-6-12/h1-10,18,24-25H,11H2
• InChIKey: ANQZUKMYUXTCOE-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.27
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?

The IUPAC name of N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine (CID 86287844) is N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine.

What is the SMILES notation for N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?

The canonical SMILES for N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is Fc1cc(-c2nnc(C(NCc3ccccc3)c3ccc[nH]3)o2)c(Cl)cc1Cl.

What is the InChIKey of N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?

The InChIKey is ANQZUKMYUXTCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O/c21-14-10-15(22)16(23)9-13(14)19-26-27-20(28-19)18(17-7-4-8-24-17)25-11-12-5-2-1-3-6-12/h1-10,18,24-25H,11H2.

What are the key properties of N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine?

N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 417.27 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[5-(2,4-dichloro-5-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 86287844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).