tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C17H20F4N6O2 — CID 167435891

IUPACtert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(F)c(-n3nccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C17H20F4N6O2/c1-16(2,3)29-15(28)26-8-6-25(7-9-26)14-22-10-11(18)13(24-14)27-12(4-5-23-27)17(19,20)21/h4-5,10H,6-9H2,1-3H3
InChIKeyRTEGTSNXWMSTAM-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.88
Rot. Bonds2

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

tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167435891) has the molecular formula C17H20F4N6O2 and a molecular weight of 416.38 g/mol. Its IUPAC name is tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID167435891
Molecular FormulaC17H20F4N6O2
Molecular Weight416.38 g/mol
Exact Mass416.16
IUPAC Nametert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(F)c(-n3nccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C17H20F4N6O2/c1-16(2,3)29-15(28)26-8-6-25(7-9-26)14-22-10-11(18)13(24-14)27-12(4-5-23-27)17(19,20)21/h4-5,10H,6-9H2,1-3H3
InChIKeyRTEGTSNXWMSTAM-UHFFFAOYSA-N
XLogP2.88
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 167435891) is tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(F)c(-n3nccc3C(F)(F)F)n2)CC1.
What is the InChIKey of tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RTEGTSNXWMSTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N6O2/c1-16(2,3)29-15(28)26-8-6-25(7-9-26)14-22-10-11(18)13(24-14)27-12(4-5-23-27)17(19,20)21/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 416.38 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-fluoro-4-[5-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167435891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).