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

C28H41F3N2O3 — CID 135179324

IUPAC2-[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
SMILESCC(C)(C)OC1CC(OC2CCN(c3cc(C#CC(C)(C)OC(C)(C)C)ncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C28H41F3N2O3/c1-25(2,3)35-22-16-21(17-22)34-20-10-13-33(14-11-20)24-15-19(32-18-23(24)28(29,30)31)9-12-27(7,8)36-26(4,5)6/h15,18,20-22H,10-11,13-14,16-17H2,1-8H3
InChIKeyMPYGXTVJSJYZNF-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.38
Rot. Bonds5

About 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

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 (PubChem CID 135179324) has the molecular formula C28H41F3N2O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID135179324
Molecular FormulaC28H41F3N2O3
Molecular Weight510.64 g/mol
Exact Mass510.31
IUPAC Name2-[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
SMILESCC(C)(C)OC1CC(OC2CCN(c3cc(C#CC(C)(C)OC(C)(C)C)ncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C28H41F3N2O3/c1-25(2,3)35-22-16-21(17-22)34-20-10-13-33(14-11-20)24-15-19(32-18-23(24)28(29,30)31)9-12-27(7,8)36-26(4,5)6/h15,18,20-22H,10-11,13-14,16-17H2,1-8H3
InChIKeyMPYGXTVJSJYZNF-UHFFFAOYSA-N
XLogP6.38
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC1CC(OC2CCN(c3cc(C#CC(C)(C)OC(C)(C)C)ncc3C(F)(F)F)CC2)C1.
What is the InChIKey of 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?
The InChIKey is MPYGXTVJSJYZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N2O3/c1-25(2,3)35-22-16-21(17-22)34-20-10-13-33(14-11-20)24-15-19(32-18-23(24)28(29,30)31)9-12-27(7,8)36-26(4,5)6/h15,18,20-22H,10-11,13-14,16-17H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 510.64 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135179324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).