1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C21H18F3N3O2 — CID 16956804

IUPAC1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2=O)cc1C
InChIInChI=1S/C21H18F3N3O2/c1-12-3-8-17(9-13(12)2)27-11-15(10-18(27)28)20-25-19(26-29-20)14-4-6-16(7-5-14)21(22,23)24/h3-9,15H,10-11H2,1-2H3
InChIKeyLXIXOZFPYGDMDG-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.89
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 16956804) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID16956804
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCc1ccc(N2CC(c3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2=O)cc1C
InChIInChI=1S/C21H18F3N3O2/c1-12-3-8-17(9-13(12)2)27-11-15(10-18(27)28)20-25-19(26-29-20)14-4-6-16(7-5-14)21(22,23)24/h3-9,15H,10-11H2,1-2H3
InChIKeyLXIXOZFPYGDMDG-UHFFFAOYSA-N
XLogP4.89
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-1-(3,4-dimethoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015015
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 46380460
4-[3-[4-(2-cyclopropyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 53206038
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 93492767
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 16956788
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
(4S)-1-(1,3-benzodioxol-5-yl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586113
(4R)-1-(3-chloro-4-methylphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015145

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 16956804) is 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is Cc1ccc(N2CC(c3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is LXIXOZFPYGDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-12-3-8-17(9-13(12)2)27-11-15(10-18(27)28)20-25-19(26-29-20)14-4-6-16(7-5-14)21(22,23)24/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 401.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 16956804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).