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

C28H39FN2O4 — CID 134186070

IUPAC1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](OCCCOC)C[C@@H]4C)cc3)CC2)c1
InChIInChI=1S/C28H39FN2O4/c1-4-33-25-10-11-27(29)28(19-25)30-14-12-24(13-15-30)35-23-8-6-22(7-9-23)31-20-26(18-21(31)2)34-17-5-16-32-3/h6-11,19,21,24,26H,4-5,12-18,20H2,1-3H3/t21-,26+/m0/s1
InChIKeyUXFYEZZCJGQQML-HFZDXXHNSA-N
MW486.63 g/mol
LogP5.29
Rot. Bonds11

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

1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine (PubChem CID 134186070) 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-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine.

Molecular Properties

Compound Name1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine
PubChem CID134186070
Molecular FormulaC28H39FN2O4
Molecular Weight486.63 g/mol
Exact Mass486.29
IUPAC Name1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](OCCCOC)C[C@@H]4C)cc3)CC2)c1
InChIInChI=1S/C28H39FN2O4/c1-4-33-25-10-11-27(29)28(19-25)30-14-12-24(13-15-30)35-23-8-6-22(7-9-23)31-20-26(18-21(31)2)34-17-5-16-32-3/h6-11,19,21,24,26H,4-5,12-18,20H2,1-3H3/t21-,26+/m0/s1
InChIKeyUXFYEZZCJGQQML-HFZDXXHNSA-N
XLogP5.29
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.63
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine?
The IUPAC name of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine (CID 134186070) is 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine.
What is the SMILES notation for 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine?
The canonical SMILES for 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine is CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](OCCCOC)C[C@@H]4C)cc3)CC2)c1.
What is the InChIKey of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine?
The InChIKey is UXFYEZZCJGQQML-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H39FN2O4/c1-4-33-25-10-11-27(29)28(19-25)30-14-12-24(13-15-30)35-23-8-6-22(7-9-23)31-20-26(18-21(31)2)34-17-5-16-32-3/h6-11,19,21,24,26H,4-5,12-18,20H2,1-3H3/t21-,26+/m0/s1.
What are the key properties of 1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine?
1-(5-ethoxy-2-fluorophenyl)-4-[4-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine has a molecular weight of 486.63 g/mol, XLogP of 5.29, 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-[(2S,4R)-4-(3-methoxypropoxy)-2-methylpyrrolidin-1-yl]phenoxy]piperidine is sourced from PubChem (CID 134186070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).