methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

C13H14F3N5O2 — CID 133326594

IUPACmethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C13H14F3N5O2/c1-23-11(22)8-3-2-4-20(6-8)10-5-9(13(14,15)16)19-12-17-7-18-21(10)12/h5,7-8H,2-4,6H2,1H3/t8-/m0/s1
InChIKeyYANSSTNFOSFIBR-QMMMGPOBSA-N
MW329.28 g/mol
LogP1.53
Rot. Bonds2

About methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate

methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (PubChem CID 133326594) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
PubChem CID133326594
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Namemethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C13H14F3N5O2/c1-23-11(22)8-3-2-4-20(6-8)10-5-9(13(14,15)16)19-12-17-7-18-21(10)12/h5,7-8H,2-4,6H2,1H3/t8-/m0/s1
InChIKeyYANSSTNFOSFIBR-QMMMGPOBSA-N
XLogP1.53
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (CID 133326594) is methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1.
What is the InChIKey of methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The InChIKey is YANSSTNFOSFIBR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c1-23-11(22)8-3-2-4-20(6-8)10-5-9(13(14,15)16)19-12-17-7-18-21(10)12/h5,7-8H,2-4,6H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate has a molecular weight of 329.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 133326594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).