3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

C24H32FN3O2 — CID 46190993

IUPAC3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESFc1cccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1
InChIInChI=1S/C24H32FN3O2/c25-21-4-1-3-20(13-21)17-29-12-8-19-6-10-28(11-7-19)23-14-24(16-26-15-23)30-18-22-5-2-9-27-22/h1,3-4,13-16,19,22,27H,2,5-12,17-18H2/t22-/m0/s1
InChIKeyPJFACOXGPHPHPJ-QFIPXVFZSA-N
MW413.54 g/mol
LogP4.17
Rot. Bonds9

About 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 46190993) has the molecular formula C24H32FN3O2 and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID46190993
Molecular FormulaC24H32FN3O2
Molecular Weight413.54 g/mol
Exact Mass413.25
IUPAC Name3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESFc1cccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1
InChIInChI=1S/C24H32FN3O2/c25-21-4-1-3-20(13-21)17-29-12-8-19-6-10-28(11-7-19)23-14-24(16-26-15-23)30-18-22-5-2-9-27-22/h1,3-4,13-16,19,22,27H,2,5-12,17-18H2/t22-/m0/s1
InChIKeyPJFACOXGPHPHPJ-QFIPXVFZSA-N
XLogP4.17
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 46190993) is 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is Fc1cccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1.
What is the InChIKey of 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is PJFACOXGPHPHPJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32FN3O2/c25-21-4-1-3-20(13-21)17-29-12-8-19-6-10-28(11-7-19)23-14-24(16-26-15-23)30-18-22-5-2-9-27-22/h1,3-4,13-16,19,22,27H,2,5-12,17-18H2/t22-/m0/s1.
What are the key properties of 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 413.54 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 46190993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).