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

C25H34FN3O — CID 46191060

IUPAC3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESFc1ccc(CCCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C25H34FN3O/c26-22-9-7-20(8-10-22)4-1-2-5-21-11-14-29(15-12-21)24-16-25(18-27-17-24)30-19-23-6-3-13-28-23/h7-10,16-18,21,23,28H,1-6,11-15,19H2/t23-/m0/s1
InChIKeyNYUSNLGQYZKBOX-QHCPKHFHSA-N
MW411.57 g/mol
LogP4.98
Rot. Bonds9

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

3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 46191060) has the molecular formula C25H34FN3O and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID46191060
Molecular FormulaC25H34FN3O
Molecular Weight411.57 g/mol
Exact Mass411.27
IUPAC Name3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESFc1ccc(CCCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C25H34FN3O/c26-22-9-7-20(8-10-22)4-1-2-5-21-11-14-29(15-12-21)24-16-25(18-27-17-24)30-19-23-6-3-13-28-23/h7-10,16-18,21,23,28H,1-6,11-15,19H2/t23-/m0/s1
InChIKeyNYUSNLGQYZKBOX-QHCPKHFHSA-N
XLogP4.98
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 46191060) is 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is Fc1ccc(CCCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is NYUSNLGQYZKBOX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34FN3O/c26-22-9-7-20(8-10-22)4-1-2-5-21-11-14-29(15-12-21)24-16-25(18-27-17-24)30-19-23-6-3-13-28-23/h7-10,16-18,21,23,28H,1-6,11-15,19H2/t23-/m0/s1.
What are the key properties of 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 411.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)butyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 46191060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).