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

C17H22F3N3O3 — CID 67954436

IUPACtert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N3O3/c1-5-11-10-13(22-14(21-11)17(18,19)20)25-12-6-8-23(9-7-12)15(24)26-16(2,3)4/h5,10,12H,1,6-9H2,2-4H3
InChIKeyCSNNWUDEEWLRRT-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.92
Rot. Bonds3

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

tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 67954436) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID67954436
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC=Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C17H22F3N3O3/c1-5-11-10-13(22-14(21-11)17(18,19)20)25-12-6-8-23(9-7-12)15(24)26-16(2,3)4/h5,10,12H,1,6-9H2,2-4H3
InChIKeyCSNNWUDEEWLRRT-UHFFFAOYSA-N
XLogP3.92
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 67954436) is tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is C=Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is CSNNWUDEEWLRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-5-11-10-13(22-14(21-11)17(18,19)20)25-12-6-8-23(9-7-12)15(24)26-16(2,3)4/h5,10,12H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-ethenyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67954436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).