(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C22H20F3N3O4 — CID 95057454

IUPAC(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1
InChIInChI=1S/C22H20F3N3O4/c1-30-16-10-14(11-17(12-16)31-2)21(29)28-8-4-7-18(28)20-26-19(27-32-20)13-5-3-6-15(9-13)22(23,24)25/h3,5-6,9-12,18H,4,7-8H2,1-2H3/t18-/m1/s1
InChIKeyQOYIAEBJBCVVIS-GOSISDBHSA-N
MW447.41 g/mol
LogP4.75
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 95057454) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID95057454
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1
InChIInChI=1S/C22H20F3N3O4/c1-30-16-10-14(11-17(12-16)31-2)21(29)28-8-4-7-18(28)20-26-19(27-32-20)13-5-3-6-15(9-13)22(23,24)25/h3,5-6,9-12,18H,4,7-8H2,1-2H3/t18-/m1/s1
InChIKeyQOYIAEBJBCVVIS-GOSISDBHSA-N
XLogP4.75
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760422
(2R)-N-propan-2-yl-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057742
cyclohexyl-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057467
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4212102
(4-methoxyphenyl)-[(2S)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 813074
[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942
(3-bromophenyl)-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3931126
(3-fluorophenyl)-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7236954
(2-fluorophenyl)-[(2R)-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 7297309
(3,5-dimethylphenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 75527838
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 42765232

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 95057454) is (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCC[C@@H]2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is QOYIAEBJBCVVIS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-30-16-10-14(11-17(12-16)31-2)21(29)28-8-4-7-18(28)20-26-19(27-32-20)13-5-3-6-15(9-13)22(23,24)25/h3,5-6,9-12,18H,4,7-8H2,1-2H3/t18-/m1/s1.
What are the key properties of (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 447.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95057454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).