tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate

C15H20F3N3O2 — CID 167442342

IUPACtert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-8-11(9-20-12)15(16,17)18/h8-10H,4-7H2,1-3H3
InChIKeyDCLGOEJDTGUSBJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.61
Rot. Bonds1

About tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 167442342) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID167442342
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nametert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-8-11(9-20-12)15(16,17)18/h8-10H,4-7H2,1-3H3
InChIKeyDCLGOEJDTGUSBJ-UHFFFAOYSA-N
XLogP3.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate (CID 167442342) is tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is DCLGOEJDTGUSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-14(2,3)23-13(22)21-6-4-10(5-7-21)12-19-8-11(9-20-12)15(16,17)18/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 331.34 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).