[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C28H28F2N4O3 — CID 42863805

About [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 42863805) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 42863805
• Molecular Formula: C28H28F2N4O3
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.21
• IUPAC Name: [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1
• InChI: InChI=1S/C28H28F2N4O3/c29-23-6-10-25(11-7-23)32-14-12-31(13-15-32)17-22-18-33(19-27(22)21-2-1-3-24(30)16-21)28(35)20-4-8-26(9-5-20)34(36)37/h1-11,16,22,27H,12-15,17-19H2
• InChIKey: HRXRYKDEZRORLA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 69.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 42863805) is [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC(CN2CCN(c3ccc(F)cc3)CC2)C(c2cccc(F)c2)C1.

What is the InChIKey of [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is HRXRYKDEZRORLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c29-23-6-10-25(11-7-23)32-14-12-31(13-15-32)17-22-18-33(19-27(22)21-2-1-3-24(30)16-21)28(35)20-4-8-26(9-5-20)34(36)37/h1-11,16,22,27H,12-15,17-19H2.

What are the key properties of [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?

[3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 506.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-fluorophenyl)-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 42863805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).