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

C17H25F3N4O2 — CID 67969011

IUPACtert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25F3N4O2/c1-11-5-6-13(24(10-11)15(25)26-16(2,3)4)9-23-14-21-7-12(8-22-14)17(18,19)20/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,21,22,23)/t11-,13-/m0/s1
InChIKeyGAOXATVWMITQSI-AAEUAGOBSA-N
MW374.41 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 67969011) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID67969011
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Nametert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25F3N4O2/c1-11-5-6-13(24(10-11)15(25)26-16(2,3)4)9-23-14-21-7-12(8-22-14)17(18,19)20/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,21,22,23)/t11-,13-/m0/s1
InChIKeyGAOXATVWMITQSI-AAEUAGOBSA-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,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 67969011) is tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is C[C@H]1CC[C@@H](CNc2ncc(C(F)(F)F)cn2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is GAOXATVWMITQSI-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-11-5-6-13(24(10-11)15(25)26-16(2,3)4)9-23-14-21-7-12(8-22-14)17(18,19)20/h7-8,11,13H,5-6,9-10H2,1-4H3,(H,21,22,23)/t11-,13-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-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,5S)-5-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67969011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).