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

C14H16F3N5O2 — CID 94180688

IUPACethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C14H16F3N5O2/c1-2-24-12(23)9-4-3-5-21(7-9)11-6-10(14(15,16)17)20-13-18-8-19-22(11)13/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyVFXYKGOYCUUVFI-VIFPVBQESA-N
MW343.31 g/mol
LogP1.92
Rot. Bonds3

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

ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (PubChem CID 94180688) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
PubChem CID94180688
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Nameethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1
InChIInChI=1S/C14H16F3N5O2/c1-2-24-12(23)9-4-3-5-21(7-9)11-6-10(14(15,16)17)20-13-18-8-19-22(11)13/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1
InChIKeyVFXYKGOYCUUVFI-VIFPVBQESA-N
XLogP1.92
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate (CID 94180688) is ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)nc3ncnn23)C1.
What is the InChIKey of ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
The InChIKey is VFXYKGOYCUUVFI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-2-24-12(23)9-4-3-5-21(7-9)11-6-10(14(15,16)17)20-13-18-8-19-22(11)13/h6,8-9H,2-5,7H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate has a molecular weight of 343.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate is sourced from PubChem (CID 94180688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).