N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide

C28H39FN2O6 — CID 70388528

About N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide

N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide (PubChem CID 70388528) has the molecular formula C28H39FN2O6 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide
• PubChem CID: 70388528
• Molecular Formula: C28H39FN2O6
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.28
• IUPAC Name: N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide
• SMILES: C[C@@H](CNC(=O)C1CCOCC1)NC[C@@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C28H39FN2O6/c1-21(18-31-28(33)23-11-14-34-15-12-23)30-19-25(32)20-37-27-8-6-26(7-9-27)36-17-16-35-13-10-22-2-4-24(29)5-3-22/h2-9,21,23,25,30,32H,10-20H2,1H3,(H,31,33)/t21-,25+/m0/s1
• InChIKey: LUIFFIGGAACBLN-SQJMNOBHSA-N
• XLogP: 2.72
• TPSA: 98.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide?

The IUPAC name of N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide (CID 70388528) is N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide?

The canonical SMILES for N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide is C[C@@H](CNC(=O)C1CCOCC1)NC[C@@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1.

What is the InChIKey of N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide?

The InChIKey is LUIFFIGGAACBLN-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H39FN2O6/c1-21(18-31-28(33)23-11-14-34-15-12-23)30-19-25(32)20-37-27-8-6-26(7-9-27)36-17-16-35-13-10-22-2-4-24(29)5-3-22/h2-9,21,23,25,30,32H,10-20H2,1H3,(H,31,33)/t21-,25+/m0/s1.

What are the key properties of N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide?

N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide has a molecular weight of 518.63 g/mol, XLogP of 2.72, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[[(2R)-3-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-2-hydroxypropyl]amino]propyl]oxane-4-carboxamide is sourced from PubChem (CID 70388528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).