(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C20H16F3N3O4 — CID 99742098

IUPAC(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@H](c3noc(-c4cccc(OC(F)(F)F)c4)n3)CC2=O)cc1
InChIInChI=1S/C20H16F3N3O4/c1-28-15-7-5-14(6-8-15)26-11-13(10-17(26)27)18-24-19(30-25-18)12-3-2-4-16(9-12)29-20(21,22)23/h2-9,13H,10-11H2,1H3/t13-/m1/s1
InChIKeyBCLGEHFBFAZDHZ-CYBMUJFWSA-N
MW419.36 g/mol
LogP4.16
Rot. Bonds5

About (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 99742098) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
PubChem CID99742098
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@H](c3noc(-c4cccc(OC(F)(F)F)c4)n3)CC2=O)cc1
InChIInChI=1S/C20H16F3N3O4/c1-28-15-7-5-14(6-8-15)26-11-13(10-17(26)27)18-24-19(30-25-18)12-3-2-4-16(9-12)29-20(21,22)23/h2-9,13H,10-11H2,1H3/t13-/m1/s1
InChIKeyBCLGEHFBFAZDHZ-CYBMUJFWSA-N
XLogP4.16
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 91916864
(4S)-4-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742075
(4R)-1-(4-methoxyphenyl)-4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-one
CID 95105709
4-[5-(2,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 91906768
1-(4-methoxyphenyl)-4-[5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 91906756
(4R)-1-cyclohexyl-4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99746311
(4S)-4-[5-(4-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99741958
(4S)-4-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 99742091
(4R)-4-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 98777829
(4R)-4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 99742247
4-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 91916847
(4S)-1-(4-chlorophenyl)-4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99741906

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 99742098) is (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is COc1ccc(N2C[C@H](c3noc(-c4cccc(OC(F)(F)F)c4)n3)CC2=O)cc1.
What is the InChIKey of (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
The InChIKey is BCLGEHFBFAZDHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-28-15-7-5-14(6-8-15)26-11-13(10-17(26)27)18-24-19(30-25-18)12-3-2-4-16(9-12)29-20(21,22)23/h2-9,13H,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?
(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 419.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 99742098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).