2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile

C15H15F3N4O — CID 47545944

IUPAC2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
SMILESCC(C#N)CN(C)Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C15H15F3N4O/c1-10(7-19)8-22(2)9-13-20-14(21-23-13)11-4-3-5-12(6-11)15(16,17)18/h3-6,10H,8-9H2,1-2H3
InChIKeyLHYDXQLNTBZQHV-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.35
Rot. Bonds5

About 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile

2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile (PubChem CID 47545944) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
PubChem CID47545944
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile
SMILESCC(C#N)CN(C)Cc1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C15H15F3N4O/c1-10(7-19)8-22(2)9-13-20-14(21-23-13)11-4-3-5-12(6-11)15(16,17)18/h3-6,10H,8-9H2,1-2H3
InChIKeyLHYDXQLNTBZQHV-UHFFFAOYSA-N
XLogP3.35
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-N-methyl-N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 24664540
N-methyl-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347519
2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 95921161
2-[methyl-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-1-phenylethanol
CID 45235261
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
N-[(1R)-1-phenylethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100755550
2-(3,5-dimethylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46691356
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine
CID 60568288
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347563

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
The IUPAC name of 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile (CID 47545944) is 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
The canonical SMILES for 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile is CC(C#N)CN(C)Cc1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
The InChIKey is LHYDXQLNTBZQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-10(7-19)8-22(2)9-13-20-14(21-23-13)11-4-3-5-12(6-11)15(16,17)18/h3-6,10H,8-9H2,1-2H3.
What are the key properties of 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile?
2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile has a molecular weight of 324.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 47545944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).