3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole

C16H16F3N3O — CID 128883018

IUPAC3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
SMILESFC(F)(F)[C@H]1C2CCC(CC2)[C@@H]1c1nc(-c2ccncc2)no1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-10-3-1-9(2-4-10)12(13)15-21-14(22-23-15)11-5-7-20-8-6-11/h5-10,12-13H,1-4H2/t9?,10?,12-,13-/m0/s1
InChIKeyXOAZSJDTDRJYRM-HFCHRNICSA-N
MW323.32 g/mol
LogP4.21
Rot. Bonds2

About 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole

3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole (PubChem CID 128883018) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
PubChem CID128883018
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
SMILESFC(F)(F)[C@H]1C2CCC(CC2)[C@@H]1c1nc(-c2ccncc2)no1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-10-3-1-9(2-4-10)12(13)15-21-14(22-23-15)11-5-7-20-8-6-11/h5-10,12-13H,1-4H2/t9?,10?,12-,13-/m0/s1
InChIKeyXOAZSJDTDRJYRM-HFCHRNICSA-N
XLogP4.21
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(2R)-oxolan-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95953302
[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohexyl]methanediol
CID 143066864
(1S,2S,3S,4R)-N-cyclopropyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337163
5-(azetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;dihydrochloride
CID 71778820
5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154888490
(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337159
5-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 102894474
5-(1-cyclohexylazetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 128791883
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4183406
(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337155
5-piperidin-3-yl-3-pyridin-4-yl-1,2,4-oxadiazole;dihydrochloride
CID 66618635

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
The IUPAC name of 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole (CID 128883018) is 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole is FC(F)(F)[C@H]1C2CCC(CC2)[C@@H]1c1nc(-c2ccncc2)no1.
What is the InChIKey of 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
The InChIKey is XOAZSJDTDRJYRM-HFCHRNICSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)13-10-3-1-9(2-4-10)12(13)15-21-14(22-23-15)11-5-7-20-8-6-11/h5-10,12-13H,1-4H2/t9?,10?,12-,13-/m0/s1.
What are the key properties of 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole?
3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole has a molecular weight of 323.32 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole is sourced from PubChem (CID 128883018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).