[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

C17H12F9N3O3 — CID 166456484

IUPAC[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)CC1)C(F)(F)F
InChIInChI=1S/C17H12F9N3O3/c18-15(19,20)10-5-9(6-11(7-10)16(21,22)23)12-27-13(31-28-12)8-1-3-29(4-2-8)32-14(30)17(24,25)26/h5-8H,1-4H2
InChIKeyFKIXDEGYKPMMLS-UHFFFAOYSA-N
MW477.28 g/mol
LogP4.97
Rot. Bonds3

About [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 166456484) has the molecular formula C17H12F9N3O3 and a molecular weight of 477.28 g/mol. Its IUPAC name is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID166456484
Molecular FormulaC17H12F9N3O3
Molecular Weight477.28 g/mol
Exact Mass477.07
IUPAC Name[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)CC1)C(F)(F)F
InChIInChI=1S/C17H12F9N3O3/c18-15(19,20)10-5-9(6-11(7-10)16(21,22)23)12-27-13(31-28-12)8-1-3-29(4-2-8)32-14(30)17(24,25)26/h5-8H,1-4H2
InChIKeyFKIXDEGYKPMMLS-UHFFFAOYSA-N
XLogP4.97
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 4045470
4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 56946259
[3,5-bis(trifluoromethyl)phenyl]-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3581674
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4183406
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
N-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4258615
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121095594
[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53064640
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
N-(4-methylphenyl)sulfonyl-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4163887
[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 166456484) is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)CC1)C(F)(F)F.
What is the InChIKey of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is FKIXDEGYKPMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F9N3O3/c18-15(19,20)10-5-9(6-11(7-10)16(21,22)23)12-27-13(31-28-12)8-1-3-29(4-2-8)32-14(30)17(24,25)26/h5-8H,1-4H2.
What are the key properties of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 477.28 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).