[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C14H20F3N5O — CID 166813267

IUPAC[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCCC1CNCC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H20F3N5O/c1-2-9-7-18-4-3-10(9)12(23)21-5-6-22-11(8-21)19-20-13(22)14(15,16)17/h9-10,18H,2-8H2,1H3/t9?,10-/m0/s1
InChIKeyATIMMHYICAPPNE-AXDSSHIGSA-N
MW331.34 g/mol
LogP1.27
Rot. Bonds2

About [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 166813267) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID166813267
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCCC1CNCC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H20F3N5O/c1-2-9-7-18-4-3-10(9)12(23)21-5-6-22-11(8-21)19-20-13(22)14(15,16)17/h9-10,18H,2-8H2,1H3/t9?,10-/m0/s1
InChIKeyATIMMHYICAPPNE-AXDSSHIGSA-N
XLogP1.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-1-(2-amino-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butyl)piperidin-2-one
CID 11952574
Sdccgsbi-0662590.P001
CID 118740478
1-(4-{5H,6H,7H,8H-[1,2,4]Triazolo[4,3-A]pyrazin-3-YL}piperidin-1-YL)ethanone
CID 66509695
1-[3-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone
CID 66509703
N-[[(6R)-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopentanecarboxamide
CID 129353183
cis-(1S,2R)-N-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 129418397
2-cyclopentyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 47228592
4-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]piperidin-4-amine
CID 70747482
4-Amino-1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 134788961
Tert-butyl 4-(((6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)carbamoyl)piperidine-1-carboxylate
CID 121021997
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-fluoropiperidin-2-one
CID 11952624
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpiperidin-2-one
CID 11952627

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 166813267) is [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CCC1CNCC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is ATIMMHYICAPPNE-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H20F3N5O/c1-2-9-7-18-4-3-10(9)12(23)21-5-6-22-11(8-21)19-20-13(22)14(15,16)17/h9-10,18H,2-8H2,1H3/t9?,10-/m0/s1.
What are the key properties of [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 331.34 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 166813267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).