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

C25H32F3N3O2 — CID 59371277

IUPAC3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
SMILESFC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C25H32F3N3O2/c26-25(27,28)21-5-3-20(4-6-21)17-32-13-9-19-7-11-31(12-8-19)23-14-24(16-29-15-23)33-18-22-2-1-10-30-22/h3-6,14-16,19,22,30H,1-2,7-13,17-18H2/t22-/m0/s1
InChIKeyGILGGCWBPVZIGT-QFIPXVFZSA-N
MW463.54 g/mol
LogP5.05
Rot. Bonds9

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

3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine (PubChem CID 59371277) has the molecular formula C25H32F3N3O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
PubChem CID59371277
Molecular FormulaC25H32F3N3O2
Molecular Weight463.54 g/mol
Exact Mass463.24
IUPAC Name3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine
SMILESFC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C25H32F3N3O2/c26-25(27,28)21-5-3-20(4-6-21)17-32-13-9-19-7-11-31(12-8-19)23-14-24(16-29-15-23)33-18-22-2-1-10-30-22/h3-6,14-16,19,22,30H,1-2,7-13,17-18H2/t22-/m0/s1
InChIKeyGILGGCWBPVZIGT-QFIPXVFZSA-N
XLogP5.05
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.05
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-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
The IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine (CID 59371277) is 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine.
What is the SMILES notation for 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
The canonical SMILES for 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine is FC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1.
What is the InChIKey of 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
The InChIKey is GILGGCWBPVZIGT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32F3N3O2/c26-25(27,28)21-5-3-20(4-6-21)17-32-13-9-19-7-11-31(12-8-19)23-14-24(16-29-15-23)33-18-22-2-1-10-30-22/h3-6,14-16,19,22,30H,1-2,7-13,17-18H2/t22-/m0/s1.
What are the key properties of 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine?
3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine has a molecular weight of 463.54 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine is sourced from PubChem (CID 59371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).