5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

C14H15ClF3N3O — CID 119947933

IUPAC5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC(F)(F)c1cccc(-c2noc(CC3CCCN3)n2)c1
InChIInChI=1S/C14H14F3N3O.ClH/c15-14(16,17)10-4-1-3-9(7-10)13-19-12(21-20-13)8-11-5-2-6-18-11;/h1,3-4,7,11,18H,2,5-6,8H2;1H
InChIKeyYJDBQHCSVVZRHL-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.47
Rot. Bonds3

About 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride

5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 119947933) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID119947933
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.FC(F)(F)c1cccc(-c2noc(CC3CCCN3)n2)c1
InChIInChI=1S/C14H14F3N3O.ClH/c15-14(16,17)10-4-1-3-9(7-10)13-19-12(21-20-13)8-11-5-2-6-18-11;/h1,3-4,7,11,18H,2,5-6,8H2;1H
InChIKeyYJDBQHCSVVZRHL-UHFFFAOYSA-N
XLogP3.47
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
3-naphthalen-1-yl-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 62716048
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66425591
5-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82007711
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 106950858
5-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2778960
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
N-(furan-2-ylmethyl)-1-(oxolan-2-yl)-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47537127
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 119947933) is 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is Cl.FC(F)(F)c1cccc(-c2noc(CC3CCCN3)n2)c1.
What is the InChIKey of 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is YJDBQHCSVVZRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O.ClH/c15-14(16,17)10-4-1-3-9(7-10)13-19-12(21-20-13)8-11-5-2-6-18-11;/h1,3-4,7,11,18H,2,5-6,8H2;1H.
What are the key properties of 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride?
5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 333.74 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119947933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).