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

C28H39FN2O4 — CID 134405102

IUPAC1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4CC(C)[C@@H](OCCCOC)C4)cc3)CC2)c1
InChIInChI=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
InChIKeySFWALFFRRCVUGX-QVWGJOIVSA-N
MW486.63 g/mol
LogP5.15
Rot. Bonds11

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 Name1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine
PubChem CID134405102
Molecular FormulaC28H39FN2O4
Molecular Weight486.63 g/mol
Exact Mass486.29
IUPAC Name1-(5-ethoxy-2-fluorophenyl)-4-[4-[(3R)-3-(3-methoxypropoxy)-4-methylpyrrolidin-1-yl]phenoxy]piperidine
SMILESCCOc1ccc(F)c(N2CCC(Oc3ccc(N4CC(C)[C@@H](OCCCOC)C4)cc3)CC2)c1
InChIInChI=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
InChIKeySFWALFFRRCVUGX-QVWGJOIVSA-N
XLogP5.15
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 ≤ 55.15
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-[(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).