5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C10H14F3N3O — CID 126836051

IUPAC5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCCC2C(F)(F)F)no1
InChIInChI=1S/C10H14F3N3O/c1-2-9-14-8(15-17-9)6-16-5-3-4-7(16)10(11,12)13/h7H,2-6H2,1H3
InChIKeyKOSAAIJQZGVWLK-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.16
Rot. Bonds3

About 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 126836051) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID126836051
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCCC2C(F)(F)F)no1
InChIInChI=1S/C10H14F3N3O/c1-2-9-14-8(15-17-9)6-16-5-3-4-7(16)10(11,12)13/h7H,2-6H2,1H3
InChIKeyKOSAAIJQZGVWLK-UHFFFAOYSA-N
XLogP2.16
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788969
(3S)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-ol
CID 107225702
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119918906
2-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79540355
1-(4-methoxyphenyl)-1-[1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
CID 128963769
3-[(2R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242417
(3R)-3-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97325824
1-[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-2,2,2-trifluoroethanol;hydrochloride
CID 120751826
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 61495787
[3-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751601
[1-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]methanol
CID 110903092
1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62655744

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 126836051) is 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CCc1nc(CN2CCCC2C(F)(F)F)no1.
What is the InChIKey of 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is KOSAAIJQZGVWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-2-9-14-8(15-17-9)6-16-5-3-4-7(16)10(11,12)13/h7H,2-6H2,1H3.
What are the key properties of 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 249.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[[2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 126836051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).