1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

C20H22F3N5O2 — CID 134477548

IUPAC1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1nn(C)c2cc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)ccc12
InChIInChI=1S/C20H22F3N5O2/c1-12-15-4-3-14(11-16(15)27(2)25-12)18-24-19(30-26-18)13-6-9-28(10-7-13)17(29)5-8-20(21,22)23/h3-4,11,13H,5-10H2,1-2H3
InChIKeyRAHOIAWHQAWNPZ-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.98
Rot. Bonds4

About 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 134477548) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID134477548
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCc1nn(C)c2cc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)ccc12
InChIInChI=1S/C20H22F3N5O2/c1-12-15-4-3-14(11-16(15)27(2)25-12)18-24-19(30-26-18)13-6-9-28(10-7-13)17(29)5-8-20(21,22)23/h3-4,11,13H,5-10H2,1-2H3
InChIKeyRAHOIAWHQAWNPZ-UHFFFAOYSA-N
XLogP3.98
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 56946259
N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 147766003
N-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]acetamide
CID 153307983
4-cyano-N-[2-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]-3,3-difluoropiperidin-1-yl]-2-oxoethyl]benzamide
CID 134477706
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
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
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
3-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53011635
ethyl 4-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-oxobutanoate
CID 42760340
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
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 91946410
N-[2-[4-[3-(1,4-dimethylphthalazin-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478084

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 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) is 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is Cc1nn(C)c2cc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)ccc12.
What is the InChIKey of 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is RAHOIAWHQAWNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-12-15-4-3-14(11-16(15)27(2)25-12)18-24-19(30-26-18)13-6-9-28(10-7-13)17(29)5-8-20(21,22)23/h3-4,11,13H,5-10H2,1-2H3.
What are the key properties of 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 421.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 134477548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).