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

C20H25F3N2O3 — CID 134579757

IUPAC4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine
SMILESCOCC#Cc1cc(N2CCC(OC3CC(OC)C3)CC2)c(C(F)(F)F)cn1
InChIInChI=1S/C20H25F3N2O3/c1-26-9-3-4-14-10-19(18(13-24-14)20(21,22)23)25-7-5-15(6-8-25)28-17-11-16(12-17)27-2/h10,13,15-17H,5-9,11-12H2,1-2H3
InChIKeyXCTLXNUPMVJYKH-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.26
Rot. Bonds5

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

4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine (PubChem CID 134579757) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine
PubChem CID134579757
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine
SMILESCOCC#Cc1cc(N2CCC(OC3CC(OC)C3)CC2)c(C(F)(F)F)cn1
InChIInChI=1S/C20H25F3N2O3/c1-26-9-3-4-14-10-19(18(13-24-14)20(21,22)23)25-7-5-15(6-8-25)28-17-11-16(12-17)27-2/h10,13,15-17H,5-9,11-12H2,1-2H3
InChIKeyXCTLXNUPMVJYKH-UHFFFAOYSA-N
XLogP3.26
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
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
2-[3-Methyl-3-[(2-methylpropan-2-yl)oxy]but-1-ynyl]-4-[4-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 135179324

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine (CID 134579757) is 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine is COCC#Cc1cc(N2CCC(OC3CC(OC)C3)CC2)c(C(F)(F)F)cn1.
What is the InChIKey of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine?
The InChIKey is XCTLXNUPMVJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-26-9-3-4-14-10-19(18(13-24-14)20(21,22)23)25-7-5-15(6-8-25)28-17-11-16(12-17)27-2/h10,13,15-17H,5-9,11-12H2,1-2H3.
What are the key properties of 4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine?
4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2-(3-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine has a molecular weight of 398.43 g/mol, XLogP of 3.26, 5 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-methoxyprop-1-ynyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134579757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).