4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one

C18H17F6N3O2 — CID 56946259

IUPAC4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C18H17F6N3O2/c19-17(20,21)8-5-14(28)27-9-6-12(7-10-27)16-25-15(26-29-16)11-1-3-13(4-2-11)18(22,23)24/h1-4,12H,5-10H2
InChIKeyMOORMNDOJHRMHE-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.80
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 56946259) has the molecular formula C18H17F6N3O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
PubChem CID56946259
Molecular FormulaC18H17F6N3O2
Molecular Weight421.34 g/mol
Exact Mass421.12
IUPAC Name4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1
InChIInChI=1S/C18H17F6N3O2/c19-17(20,21)8-5-14(28)27-9-6-12(7-10-27)16-25-15(26-29-16)11-1-3-13(4-2-11)18(22,23)24/h1-4,12H,5-10H2
InChIKeyMOORMNDOJHRMHE-UHFFFAOYSA-N
XLogP4.80
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 134477548
4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 52952732
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
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 67253358
[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53064640
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 5149726
5,5,5-trifluoro-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one
CID 54579915
1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 53051421
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 42760561
4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
CID 57402859

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one (CID 56946259) is 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
The InChIKey is MOORMNDOJHRMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O2/c19-17(20,21)8-5-14(28)27-9-6-12(7-10-27)16-25-15(26-29-16)11-1-3-13(4-2-11)18(22,23)24/h1-4,12H,5-10H2.
What are the key properties of 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 421.34 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56946259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).