tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C16H23F3N4O2 — CID 126849971

IUPACtert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C16H23F3N4O2/c1-15(2,3)25-14(24)23-6-4-5-11(9-23)22-13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,22)
InChIKeyQSOZSPIJGVOBEB-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 126849971) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID126849971
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(CC(F)(F)F)ncn2)C1
InChIInChI=1S/C16H23F3N4O2/c1-15(2,3)25-14(24)23-6-4-5-11(9-23)22-13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,22)
InChIKeyQSOZSPIJGVOBEB-UHFFFAOYSA-N
XLogP3.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 126849971) is tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cc(CC(F)(F)F)ncn2)C1.
What is the InChIKey of tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is QSOZSPIJGVOBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-15(2,3)25-14(24)23-6-4-5-11(9-23)22-13-7-12(20-10-21-13)8-16(17,18)19/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126849971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).