2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C14H11BrF3N3O3 — CID 121256914

IUPAC2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1nc(-c2ccc(Br)c(C(F)(F)F)c2)no1
InChIInChI=1S/C14H11BrF3N3O3/c15-9-4-3-7(6-8(9)14(16,17)18)11-19-12(24-20-11)10-2-1-5-21(10)13(22)23/h3-4,6,10H,1-2,5H2,(H,22,23)
InChIKeyMMXZJKVQSMSTKE-UHFFFAOYSA-N
MW406.16 g/mol
LogP4.33
Rot. Bonds2

About 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 121256914) has the molecular formula C14H11BrF3N3O3 and a molecular weight of 406.16 g/mol. Its IUPAC name is 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID121256914
Molecular FormulaC14H11BrF3N3O3
Molecular Weight406.16 g/mol
Exact Mass404.99
IUPAC Name2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1nc(-c2ccc(Br)c(C(F)(F)F)c2)no1
InChIInChI=1S/C14H11BrF3N3O3/c15-9-4-3-7(6-8(9)14(16,17)18)11-19-12(24-20-11)10-2-1-5-21(10)13(22)23/h3-4,6,10H,1-2,5H2,(H,22,23)
InChIKeyMMXZJKVQSMSTKE-UHFFFAOYSA-N
XLogP4.33
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
(2S)-2-[3-(6-hydroxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 137054158
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256694
2-[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 71062504
cyclohexyl-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 95057467
2-[3-(6-phenylmethoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256945
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42765394
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
[3,5-bis(trifluoromethyl)phenyl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 5012942
(2R)-N-propan-2-yl-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 95057742

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 121256914) is 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1nc(-c2ccc(Br)c(C(F)(F)F)c2)no1.
What is the InChIKey of 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is MMXZJKVQSMSTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3N3O3/c15-9-4-3-7(6-8(9)14(16,17)18)11-19-12(24-20-11)10-2-1-5-21(10)13(22)23/h3-4,6,10H,1-2,5H2,(H,22,23).
What are the key properties of 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 406.16 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-bromo-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121256914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).