2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone

C17H16F3N5OS — CID 110214093

IUPAC2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C17H16F3N5OS/c18-17(19,20)15-22-16-21-5-3-13(25(16)23-15)12-2-1-6-24(9-12)14(26)8-11-4-7-27-10-11/h3-5,7,10,12H,1-2,6,8-9H2
InChIKeyBJXXAYOOKSOURI-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.15
Rot. Bonds3

About 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone

2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone (PubChem CID 110214093) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
PubChem CID110214093
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1
InChIInChI=1S/C17H16F3N5OS/c18-17(19,20)15-22-16-21-5-3-13(25(16)23-15)12-2-1-6-24(9-12)14(26)8-11-4-7-27-10-11/h3-5,7,10,12H,1-2,6,8-9H2
InChIKeyBJXXAYOOKSOURI-UHFFFAOYSA-N
XLogP3.15
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1H-pyrazol-5-yl-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]methanone
CID 95797653
2-[3-[(3S)-1-(2-thiophen-3-ylacetyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126430870
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
N'-hydroxy-1-(2-thiophen-3-ylacetyl)piperidine-3-carboximidamide
CID 77041855
1-[3-(methylaminomethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 61205444
1-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 124995445
1-[3-(4-chlorophenyl)azepan-1-yl]-2-thiophen-3-ylethanone
CID 121146683
1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 29181741
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 127246649
1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 70736283

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone (CID 110214093) is 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone is O=C(Cc1ccsc1)N1CCCC(c2ccnc3nc(C(F)(F)F)nn23)C1.
What is the InChIKey of 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
The InChIKey is BJXXAYOOKSOURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c18-17(19,20)15-22-16-21-5-3-13(25(16)23-15)12-2-1-6-24(9-12)14(26)8-11-4-7-27-10-11/h3-5,7,10,12H,1-2,6,8-9H2.
What are the key properties of 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone?
2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone has a molecular weight of 395.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-1-[3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110214093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).