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

C18H20F3N3O3 — CID 56946155

IUPAC4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
SMILESCOc1ccccc1-c1noc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1
InChIInChI=1S/C18H20F3N3O3/c1-26-14-5-3-2-4-13(14)16-22-17(27-23-16)12-7-10-24(11-8-12)15(25)6-9-18(19,20)21/h2-5,12H,6-11H2,1H3
InChIKeyHMBKMRWGCDWUEY-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.79
Rot. Bonds5

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

4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 56946155) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
PubChem CID56946155
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
SMILESCOc1ccccc1-c1noc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1
InChIInChI=1S/C18H20F3N3O3/c1-26-14-5-3-2-4-13(14)16-22-17(27-23-16)12-7-10-24(11-8-12)15(25)6-9-18(19,20)21/h2-5,12H,6-11H2,1H3
InChIKeyHMBKMRWGCDWUEY-UHFFFAOYSA-N
XLogP3.79
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one (CID 56946155) is 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one is COc1ccccc1-c1noc(C2CCN(C(=O)CCC(F)(F)F)CC2)n1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
The InChIKey is HMBKMRWGCDWUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-26-14-5-3-2-4-13(14)16-22-17(27-23-16)12-7-10-24(11-8-12)15(25)6-9-18(19,20)21/h2-5,12H,6-11H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 383.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 56946155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).