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

C25H33ClF3N3O2 — CID 68612135

IUPAC3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C25H32F3N3O2.ClH/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;1H/t22-;/m0./s1
InChIKeyXSNKUHPIMZFLLX-FTBISJDPSA-N
MW500.01 g/mol
LogP5.48
Rot. Bonds9

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

3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride (PubChem CID 68612135) has the molecular formula C25H33ClF3N3O2 and a molecular weight of 500.01 g/mol. Its IUPAC name is 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride
PubChem CID68612135
Molecular FormulaC25H33ClF3N3O2
Molecular Weight500.01 g/mol
Exact Mass499.22
IUPAC Name3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)cc1
InChIInChI=1S/C25H32F3N3O2.ClH/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;1H/t22-;/m0./s1
InChIKeyXSNKUHPIMZFLLX-FTBISJDPSA-N
XLogP5.48
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 55.48
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;hydrochloride?
The IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride (CID 68612135) is 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride.
What is the SMILES notation for 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride?
The canonical SMILES for 3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is XSNKUHPIMZFLLX-FTBISJDPSA-N. The full InChI is InChI=1S/C25H32F3N3O2.ClH/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;1H/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;hydrochloride?
3-[[(2S)-pyrrolidin-2-yl]methoxy]-5-[4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidin-1-yl]pyridine;hydrochloride has a molecular weight of 500.01 g/mol, XLogP of 5.48, 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;hydrochloride is sourced from PubChem (CID 68612135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).