[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride

C16H20ClF3N4O — CID 120771783

IUPAC[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1.Cl
InChIInChI=1S/C16H19F3N4O.ClH/c1-15(9-20)5-6-23(10-15)8-13-21-14(22-24-13)11-3-2-4-12(7-11)16(17,18)19;/h2-4,7H,5-6,8-10,20H2,1H3;1H
InChIKeyUFIYDTKTTVNHOK-UHFFFAOYSA-N
MW376.81 g/mol
LogP3.35
Rot. Bonds4

About [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride

[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120771783) has the molecular formula C16H20ClF3N4O and a molecular weight of 376.81 g/mol. Its IUPAC name is [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120771783
Molecular FormulaC16H20ClF3N4O
Molecular Weight376.81 g/mol
Exact Mass376.13
IUPAC Name[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1.Cl
InChIInChI=1S/C16H19F3N4O.ClH/c1-15(9-20)5-6-23(10-15)8-13-21-14(22-24-13)11-3-2-4-12(7-11)16(17,18)19;/h2-4,7H,5-6,8-10,20H2,1H3;1H
InChIKeyUFIYDTKTTVNHOK-UHFFFAOYSA-N
XLogP3.35
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120771610
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
(2S)-2-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30138548
[3-methyl-1-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120846932
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41328061
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46689292
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride (CID 120771783) is [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C1.Cl.
What is the InChIKey of [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is UFIYDTKTTVNHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O.ClH/c1-15(9-20)5-6-23(10-15)8-13-21-14(22-24-13)11-3-2-4-12(7-11)16(17,18)19;/h2-4,7H,5-6,8-10,20H2,1H3;1H.
What are the key properties of [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride?
[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 376.81 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120771783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).