(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C₂₀H₂₃FN₄O₄ — CID 2368536

About (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2368536) has the molecular formula C₂₀H₂₃FN₄O₄ and a molecular weight of 402.43 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
• PubChem CID: 2368536
• Molecular Formula: C₂₀H₂₃FN₄O₄
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.17
• IUPAC Name: (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C20H23FN4O4/c1-14(20(26)22-18-13-17(25(27)28)7-8-19(18)29-2)23-9-11-24(12-10-23)16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1
• InChIKey: XPBXQEWMGBCHCV-AWEZNQCLSA-N
• XLogP: 2.89
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	2.89
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 (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The IUPAC name of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2368536) is (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?

The InChIKey is XPBXQEWMGBCHCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-14(20(26)22-18-13-17(25(27)28)7-8-19(18)29-2)23-9-11-24(12-10-23)16-5-3-15(21)4-6-16/h3-8,13-14H,9-12H2,1-2H3,(H,22,26)/t14-/m0/s1.

What are the key properties of (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?

(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 402.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2368536 — identifiers, structure, computed properties (public domain)

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