1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine

C28H39FN2O4 — CID 134405102

About 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine

1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine (PubChem CID 134405102) has the molecular formula C28H39FN2O4 and a molecular weight of 486.63 g/mol. Its IUPAC name is 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine.

Molecular Properties

• Compound Name: 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine
• PubChem CID: 134405102
• Molecular Formula: C28H39FN2O4
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.29
• IUPAC Name: 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine
• SMILES: CCOc1ccc(F)c(N2CCC(Oc3ccc(N4CC(C)[C@@H](OCCCOC)C4)cc3)CC2)c1
• InChI: InChI=1S/C28H39FN2O4/c1-4-33-25-10-11-26(29)27(18-25)30-14-12-24(13-15-30)35-23-8-6-22(7-9-23)31-19-21(2)28(20-31)34-17-5-16-32-3/h6-11,18,21,24,28H,4-5,12-17,19-20H2,1-3H3/t21?,28-/m0/s1
• InChIKey: SFWALFFRRCVUGX-QVWGJOIVSA-N
• XLogP: 5.15
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine?

The IUPAC name of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine (CID 134405102) is 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine.

What is the SMILES notation for 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine?

The canonical SMILES for 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4CC(C)[C@@H](OCCCOC)C4)cc3)CC2)c1.

What is the InChIKey of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine?

The InChIKey is SFWALFFRRCVUGX-QVWGJOIVSA-N. The full InChI is InChI=1S/C28H39FN2O4/c1-4-33-25-10-11-26(29)27(18-25)30-14-12-24(13-15-30)35-23-8-6-22(7-9-23)31-19-21(2)28(20-31)34-17-5-16-32-3/h6-11,18,21,24,28H,4-5,12-17,19-20H2,1-3H3/t21?,28-/m0/s1.

What are the key properties of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine?

1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine has a molecular weight of 486.63 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine is sourced from PubChem (CID 134405102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).