2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

C17H19F3N4O4 — CID 146461821

IUPAC2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)CCN1C(=O)O
InChIInChI=1S/C17H19F3N4O4/c1-16(2,3)12-10(6-7-24(12)15(25)26)27-11-5-4-9(8-21-11)13-22-14(28-23-13)17(18,19)20/h4-5,8,10,12H,6-7H2,1-3H3,(H,25,26)
InChIKeyVMVDQEZLPQVTRY-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.70
Rot. Bonds3

About 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (PubChem CID 146461821) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
PubChem CID146461821
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)CCN1C(=O)O
InChIInChI=1S/C17H19F3N4O4/c1-16(2,3)12-10(6-7-24(12)15(25)26)27-11-5-4-9(8-21-11)13-22-14(28-23-13)17(18,19)20/h4-5,8,10,12H,6-7H2,1-3H3,(H,25,26)
InChIKeyVMVDQEZLPQVTRY-UHFFFAOYSA-N
XLogP3.70
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-[(3R)-1-ethylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 162786387
3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461457
3-[6-[(3R)-1-propylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461772
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
3-[6-[(3R)-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903079
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708
3-[6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461397
6-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 175784314
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592
cis-(1R,3S)-3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677738
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (CID 146461821) is 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(Oc2ccc(-c3noc(C(F)(F)F)n3)cn2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is VMVDQEZLPQVTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-16(2,3)12-10(6-7-24(12)15(25)26)27-11-5-4-9(8-21-11)13-22-14(28-23-13)17(18,19)20/h4-5,8,10,12H,6-7H2,1-3H3,(H,25,26).
What are the key properties of 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 400.36 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146461821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).