[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C19H17F3N4O2S — CID 90642684

IUPAC[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)15-4-3-13(9-23-15)18(27)26-6-1-2-12(10-26)8-16-24-17(25-28-16)14-5-7-29-11-14/h3-5,7,9,11-12H,1-2,6,8,10H2
InChIKeyJUSNCZFEAHXLPC-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.31
Rot. Bonds4

About [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90642684) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID90642684
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C19H17F3N4O2S/c20-19(21,22)15-4-3-13(9-23-15)18(27)26-6-1-2-12(10-26)8-16-24-17(25-28-16)14-5-7-29-11-14/h3-5,7,9,11-12H,1-2,6,8,10H2
InChIKeyJUSNCZFEAHXLPC-UHFFFAOYSA-N
XLogP4.31
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 90642684) is [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1.
What is the InChIKey of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is JUSNCZFEAHXLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-19(21,22)15-4-3-13(9-23-15)18(27)26-6-1-2-12(10-26)8-16-24-17(25-28-16)14-5-7-29-11-14/h3-5,7,9,11-12H,1-2,6,8,10H2.
What are the key properties of [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 422.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90642684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).