[1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate

C27H25F2N3O7 — CID 160704462

About [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate

[1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate (PubChem CID 160704462) has the molecular formula C27H25F2N3O7 and a molecular weight of 541.51 g/mol. Its IUPAC name is [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate
• PubChem CID: 160704462
• Molecular Formula: C27H25F2N3O7
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.17
• IUPAC Name: [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate
• SMILES: CC(=O)Oc1c(NC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C27H25F2N3O7/c1-15(32-26(35)23-25(38-17(3)34)22(31-14-33)12-13-30-23)27(36)37-16(2)24(18-4-6-19(28)7-5-18)39-21-10-8-20(29)9-11-21/h4-16,24H,1-3H3,(H,32,35)(H,30,31,33)/t15-,16?,24?/m0/s1
• InChIKey: RRATVLSNTFTHEK-AUQUDXJZSA-N
• XLogP: 3.72
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate?

The IUPAC name of [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate (CID 160704462) is [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate is CC(=O)Oc1c(NC=O)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)C(Oc1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate?

The InChIKey is RRATVLSNTFTHEK-AUQUDXJZSA-N. The full InChI is InChI=1S/C27H25F2N3O7/c1-15(32-26(35)23-25(38-17(3)34)22(31-14-33)12-13-30-23)27(36)37-16(2)24(18-4-6-19(28)7-5-18)39-21-10-8-20(29)9-11-21/h4-16,24H,1-3H3,(H,32,35)(H,30,31,33)/t15-,16?,24?/m0/s1.

What are the key properties of [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate?

[1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate has a molecular weight of 541.51 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-fluorophenoxy)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-formamidopyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 160704462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).