3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid

C26H24FN5O6 — CID 23818823

About 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 23818823) has the molecular formula C26H24FN5O6 and a molecular weight of 521.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
• PubChem CID: 23818823
• Molecular Formula: C26H24FN5O6
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.17
• IUPAC Name: 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
• InChI: InChI=1S/C26H24FN5O6/c27-20-6-3-17(4-7-20)21(15-24(33)34)29-25(35)18-5-8-22(23(14-18)32(37)38)30-10-12-31(13-11-30)26(36)19-2-1-9-28-16-19/h1-9,14,16,21H,10-13,15H2,(H,29,35)(H,33,34)
• InChIKey: VFYTYPBDHXHTKL-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 145.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid (CID 23818823) is 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)CC2)c([N+](=O)[O-])c1)c1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?

The InChIKey is VFYTYPBDHXHTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O6/c27-20-6-3-17(4-7-20)21(15-24(33)34)29-25(35)18-5-8-22(23(14-18)32(37)38)30-10-12-31(13-11-30)26(36)19-2-1-9-28-16-19/h1-9,14,16,21H,10-13,15H2,(H,29,35)(H,33,34).

What are the key properties of 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid?

3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 521.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-3-[[3-nitro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23818823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).