N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C24H19FN4O4 — CID 4509947

About N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 4509947) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 4509947
• Molecular Formula: C24H19FN4O4
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.14
• IUPAC Name: N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19FN4O4/c25-17-5-3-4-16(12-17)24-27-19-14-18(7-9-22(19)33-24)26-23(30)15-6-8-20(21(13-15)29(31)32)28-10-1-2-11-28/h3-9,12-14H,1-2,10-11H2,(H,26,30)
• InChIKey: GPADIRCDOZLDGS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 101.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 4509947) is N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

The InChIKey is GPADIRCDOZLDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-17-5-3-4-16(12-17)24-27-19-14-18(7-9-22(19)33-24)26-23(30)15-6-8-20(21(13-15)29(31)32)28-10-1-2-11-28/h3-9,12-14H,1-2,10-11H2,(H,26,30).

What are the key properties of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide?

N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 446.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 4509947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).