2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

C16H24F3N3O — CID 131998949

IUPAC2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCC(OC(C)(C)C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H24F3N3O/c1-11(23-15(2,3)4)12-5-7-22(8-6-12)14-20-9-13(10-21-14)16(17,18)19/h9-12H,5-8H2,1-4H3
InChIKeyWJTFJPUYYDUKAW-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.92
Rot. Bonds3

About 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 131998949) has the molecular formula C16H24F3N3O and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
PubChem CID131998949
Molecular FormulaC16H24F3N3O
Molecular Weight331.38 g/mol
Exact Mass331.19
IUPAC Name2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCC(OC(C)(C)C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H24F3N3O/c1-11(23-15(2,3)4)12-5-7-22(8-6-12)14-20-9-13(10-21-14)16(17,18)19/h9-12H,5-8H2,1-4H3
InChIKeyWJTFJPUYYDUKAW-UHFFFAOYSA-N
XLogP3.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (CID 131998949) is 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is CC(OC(C)(C)C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The InChIKey is WJTFJPUYYDUKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O/c1-11(23-15(2,3)4)12-5-7-22(8-6-12)14-20-9-13(10-21-14)16(17,18)19/h9-12H,5-8H2,1-4H3.
What are the key properties of 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 331.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 131998949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).