4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine

C23H31F3N2O3 — CID 142390846

IUPAC4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine
SMILESCOC1CC(OC2CCN(c3cc(C#CCOCC(C)C)ncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-16(2)15-30-10-4-5-17-11-22(21(14-27-17)23(24,25)26)28-8-6-18(7-9-28)31-20-12-19(13-20)29-3/h11,14,16,18-20H,6-10,12-13,15H2,1-3H3
InChIKeyQZOUBHZRUFJQQJ-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.29
Rot. Bonds7

About 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine

4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine (PubChem CID 142390846) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine
PubChem CID142390846
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine
SMILESCOC1CC(OC2CCN(c3cc(C#CCOCC(C)C)ncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-16(2)15-30-10-4-5-17-11-22(21(14-27-17)23(24,25)26)28-8-6-18(7-9-28)31-20-12-19(13-20)29-3/h11,14,16,18-20H,6-10,12-13,15H2,1-3H3
InChIKeyQZOUBHZRUFJQQJ-UHFFFAOYSA-N
XLogP4.29
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-[(2-Methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-6-(trifluoromethyl)pyridine
CID 134488965
2-[3,3-Difluoro-3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine
CID 134488972
4-[4-[3-[(2-Methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-2-[3-[(2-methylpropan-2-yl)oxy]prop-1-ynyl]-5-(trifluoromethyl)pyridine
CID 134492640
2-(3,3-Difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]pyridine
CID 134492972
2-(3,3-Difluoro-3-methoxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine
CID 134579416
4-[4-(3-Methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-6-(trifluoromethyl)pyridine
CID 134579418
4-[4-(3-Methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine
CID 134579757
2-(3,3-Difluoro-3-methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]pyridine
CID 134580160
2-(3,3-Difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine
CID 134581752
2-(3-Methoxyprop-1-ynyl)-4-[4-(3-propan-2-yloxycyclobutyl)oxypiperidin-1-yl]-6-(trifluoromethyl)pyridine
CID 134581754
3-[4-[4-(3-Methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite
CID 134581811
4-[4-(3-Methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-propan-2-yloxyprop-1-ynyl)-6-(trifluoromethyl)pyridine
CID 135173530

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine (CID 142390846) is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine is COC1CC(OC2CCN(c3cc(C#CCOCC(C)C)ncc3C(F)(F)F)CC2)C1.
What is the InChIKey of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine?
The InChIKey is QZOUBHZRUFJQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-16(2)15-30-10-4-5-17-11-22(21(14-27-17)23(24,25)26)28-8-6-18(7-9-28)31-20-12-19(13-20)29-3/h11,14,16,18-20H,6-10,12-13,15H2,1-3H3.
What are the key properties of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine?
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine has a molecular weight of 440.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-[3-(2-methylpropoxy)prop-1-ynyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 142390846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).