3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C19H19F6N3O4 — CID 86665502

IUPAC3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)Oc1ccc(C2CNCC(c3nc(C4CC4)no3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O2.C2HF3O2/c18-17(19,20)24-14-5-3-10(4-6-14)12-7-13(9-21-8-12)16-22-15(23-25-16)11-1-2-11;3-2(4,5)1(6)7/h3-6,11-13,21H,1-2,7-9H2;(H,6,7)
InChIKeyRQKKKMBUFWCAHJ-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.34
Rot. Bonds4

About 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 86665502) has the molecular formula C19H19F6N3O4 and a molecular weight of 467.37 g/mol. Its IUPAC name is 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID86665502
Molecular FormulaC19H19F6N3O4
Molecular Weight467.37 g/mol
Exact Mass467.13
IUPAC Name3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)Oc1ccc(C2CNCC(c3nc(C4CC4)no3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18F3N3O2.C2HF3O2/c18-17(19,20)24-14-5-3-10(4-6-14)12-7-13(9-21-8-12)16-22-15(23-25-16)11-1-2-11;3-2(4,5)1(6)7/h3-6,11-13,21H,1-2,7-9H2;(H,6,7)
InChIKeyRQKKKMBUFWCAHJ-UHFFFAOYSA-N
XLogP4.34
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 173108613
5-(azetidin-3-yl)-3-cyclopropyl-1,2,4-oxadiazole;hydrochloride
CID 71778975
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
methyl [5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbonate
CID 67084032
1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997619
tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 58002290
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002657
5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250507
3-ethoxy-5-[5-(4-ethylphenyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 173108829
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 86665502) is 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is FC(F)(F)Oc1ccc(C2CNCC(c3nc(C4CC4)no3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is RQKKKMBUFWCAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.C2HF3O2/c18-17(19,20)24-14-5-3-10(4-6-14)12-7-13(9-21-8-12)16-22-15(23-25-16)11-1-2-11;3-2(4,5)1(6)7/h3-6,11-13,21H,1-2,7-9H2;(H,6,7).
What are the key properties of 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 467.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86665502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).