4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H20F3N3O2 — CID 131961565

IUPAC4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)CCc1noc(C2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)5-4-10-18-12(22-19-10)9-6-11(21)20(7-9)8-14(15,16)17/h9H,4-8H2,1-3H3
InChIKeyJEVYNGXKEAIPGZ-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.93
Rot. Bonds4

About 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 131961565) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID131961565
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCC(C)(C)CCc1noc(C2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C14H20F3N3O2/c1-13(2,3)5-4-10-18-12(22-19-10)9-6-11(21)20(7-9)8-14(15,16)17/h9H,4-8H2,1-3H3
InChIKeyJEVYNGXKEAIPGZ-UHFFFAOYSA-N
XLogP2.93
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 131961565) is 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CC(C)(C)CCc1noc(C2CC(=O)N(CC(F)(F)F)C2)n1.
What is the InChIKey of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is JEVYNGXKEAIPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-13(2,3)5-4-10-18-12(22-19-10)9-6-11(21)20(7-9)8-14(15,16)17/h9H,4-8H2,1-3H3.
What are the key properties of 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 319.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 131961565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).