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

C21H24F3N3O3 — CID 121257024

IUPAC2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1nc(-c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-25-19(30-26-18)17-6-3-11-27(17)20(28)29/h9-10,12-13,17H,1-8,11H2,(H,28,29)
InChIKeyVZZNMZPWZJHNRG-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.69
Rot. Bonds5

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

2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 121257024) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID121257024
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1c1nc(-c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-25-19(30-26-18)17-6-3-11-27(17)20(28)29/h9-10,12-13,17H,1-8,11H2,(H,28,29)
InChIKeyVZZNMZPWZJHNRG-UHFFFAOYSA-N
XLogP5.69
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[3-[4-(4-cyclohexylbutyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353241
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
2-tert-butyl-2-[3-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 166756555
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-cyclopentylpropan-1-one
CID 42765254
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256694
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 155353204
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 155353144
N-[amino-[(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]-2-cyclopropyloxyacetamide
CID 177047821

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 121257024) is 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1c1nc(-c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)no1.
What is the InChIKey of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is VZZNMZPWZJHNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c22-21(23,24)16-12-15(10-9-14(16)8-7-13-4-1-2-5-13)18-25-19(30-26-18)17-6-3-11-27(17)20(28)29/h9-10,12-13,17H,1-8,11H2,(H,28,29).
What are the key properties of 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 423.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121257024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).