tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C17H24F3N3O4 — CID 86666514

IUPACtert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CCO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N3O4/c1-16(2,3)27-15(25)23-7-4-12(5-8-23)26-13-10-11(6-9-24)21-14(22-13)17(18,19)20/h10,12,24H,4-9H2,1-3H3
InChIKeyZSWSEKQJOFFSEH-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 86666514) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID86666514
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CCO)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H24F3N3O4/c1-16(2,3)27-15(25)23-7-4-12(5-8-23)26-13-10-11(6-9-24)21-14(22-13)17(18,19)20/h10,12,24H,4-9H2,1-3H3
InChIKeyZSWSEKQJOFFSEH-UHFFFAOYSA-N
XLogP2.81
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 86666514) is tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(CCO)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZSWSEKQJOFFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-16(2,3)27-15(25)23-7-4-12(5-8-23)26-13-10-11(6-9-24)21-14(22-13)17(18,19)20/h10,12,24H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 86666514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).