2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

C15H11F6N3O3 — CID 137253915

IUPAC2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]1c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1)C(F)(F)F
InChIInChI=1S/C15H11F6N3O3/c16-14(17,18)8-6-7(3-4-10(8)25)11-22-12(27-23-11)9-2-1-5-24(9)13(26)15(19,20)21/h3-4,6,9,25H,1-2,5H2/t9-/m0/s1
InChIKeyPWRBGZSFHZCMMO-VIFPVBQESA-N
MW395.26 g/mol
LogP3.69
Rot. Bonds2

About 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (PubChem CID 137253915) has the molecular formula C15H11F6N3O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
PubChem CID137253915
Molecular FormulaC15H11F6N3O3
Molecular Weight395.26 g/mol
Exact Mass395.07
IUPAC Name2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(N1CCC[C@H]1c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1)C(F)(F)F
InChIInChI=1S/C15H11F6N3O3/c16-14(17,18)8-6-7(3-4-10(8)25)11-22-12(27-23-11)9-2-1-5-24(9)13(26)15(19,20)21/h3-4,6,9,25H,1-2,5H2/t9-/m0/s1
InChIKeyPWRBGZSFHZCMMO-VIFPVBQESA-N
XLogP3.69
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256914
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121257024
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256854
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
(2S)-2-[3-(6-hydroxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 137054158
3-chloro-1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 4559091
cyclohexyl-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057467
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42765394
(2R)-N-propan-2-yl-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057742
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4212102
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone (CID 137253915) is 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is O=C(N1CCC[C@H]1c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is PWRBGZSFHZCMMO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11F6N3O3/c16-14(17,18)8-6-7(3-4-10(8)25)11-22-12(27-23-11)9-2-1-5-24(9)13(26)15(19,20)21/h3-4,6,9,25H,1-2,5H2/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 395.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 137253915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).