[(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate

C16H19F6N5O3 — CID 134276010

IUPAC[(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@@H]1CNC(OC(=O)C(F)(F)F)C[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H19F6N5O3/c1-2-8-6-23-11(30-14(29)16(20,21)22)5-9(8)12(28)26-3-4-27-10(7-26)24-25-13(27)15(17,18)19/h8-9,11,23H,2-7H2,1H3/t8-,9+,11?/m1/s1
InChIKeyYAJPNEDOFVBFNQ-VFXVZZSQSA-N
MW443.35 g/mol
LogP1.71
Rot. Bonds3

About [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate

[(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 134276010) has the molecular formula C16H19F6N5O3 and a molecular weight of 443.35 g/mol. Its IUPAC name is [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID134276010
Molecular FormulaC16H19F6N5O3
Molecular Weight443.35 g/mol
Exact Mass443.14
IUPAC Name[(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate
SMILESCC[C@@H]1CNC(OC(=O)C(F)(F)F)C[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H19F6N5O3/c1-2-8-6-23-11(30-14(29)16(20,21)22)5-9(8)12(28)26-3-4-27-10(7-26)24-25-13(27)15(17,18)19/h8-9,11,23H,2-7H2,1H3/t8-,9+,11?/m1/s1
InChIKeyYAJPNEDOFVBFNQ-VFXVZZSQSA-N
XLogP1.71
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate (CID 134276010) is [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate is CC[C@@H]1CNC(OC(=O)C(F)(F)F)C[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is YAJPNEDOFVBFNQ-VFXVZZSQSA-N. The full InChI is InChI=1S/C16H19F6N5O3/c1-2-8-6-23-11(30-14(29)16(20,21)22)5-9(8)12(28)26-3-4-27-10(7-26)24-25-13(27)15(17,18)19/h8-9,11,23H,2-7H2,1H3/t8-,9+,11?/m1/s1.
What are the key properties of [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
[(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 443.35 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-ethyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134276010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).