tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate

C17H25F3N4O2 — CID 66646555

IUPACtert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CNc2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H25F3N4O2/c1-11-5-6-24(15(25)26-16(2,3)4)12(7-11)8-22-14-10-21-13(9-23-14)17(18,19)20/h9-12H,5-8H2,1-4H3,(H,22,23)/t11-,12-/m0/s1
InChIKeyKJADHERSCOKZDU-RYUDHWBXSA-N
MW374.41 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 66646555) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID66646555
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Nametert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CNc2cnc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H25F3N4O2/c1-11-5-6-24(15(25)26-16(2,3)4)12(7-11)8-22-14-10-21-13(9-23-14)17(18,19)20/h9-12H,5-8H2,1-4H3,(H,22,23)/t11-,12-/m0/s1
InChIKeyKJADHERSCOKZDU-RYUDHWBXSA-N
XLogP3.94
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 66646555) is tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](CNc2cnc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KJADHERSCOKZDU-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11-5-6-24(15(25)26-16(2,3)4)12(7-11)8-22-14-10-21-13(9-23-14)17(18,19)20/h9-12H,5-8H2,1-4H3,(H,22,23)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66646555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).