1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine

C16H19F3N4O — CID 145378437

IUPAC1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
SMILESC=C(N)N1CCCC1C1N=C(c2ccc(C)c(C(F)(F)F)c2)NO1
InChIInChI=1S/C16H19F3N4O/c1-9-5-6-11(8-12(9)16(17,18)19)14-21-15(24-22-14)13-4-3-7-23(13)10(2)20/h5-6,8,13,15H,2-4,7,20H2,1H3,(H,21,22)
InChIKeyAIPGFSNNXGWRDJ-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.52
Rot. Bonds3

About 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine

1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine (PubChem CID 145378437) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine.

Molecular Properties

Compound Name1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
PubChem CID145378437
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine
SMILESC=C(N)N1CCCC1C1N=C(c2ccc(C)c(C(F)(F)F)c2)NO1
InChIInChI=1S/C16H19F3N4O/c1-9-5-6-11(8-12(9)16(17,18)19)14-21-15(24-22-14)13-4-3-7-23(13)10(2)20/h5-6,8,13,15H,2-4,7,20H2,1H3,(H,21,22)
InChIKeyAIPGFSNNXGWRDJ-UHFFFAOYSA-N
XLogP2.52
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
The IUPAC name of 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine (CID 145378437) is 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine.
What is the SMILES notation for 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
The canonical SMILES for 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine is C=C(N)N1CCCC1C1N=C(c2ccc(C)c(C(F)(F)F)c2)NO1.
What is the InChIKey of 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
The InChIKey is AIPGFSNNXGWRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-9-5-6-11(8-12(9)16(17,18)19)14-21-15(24-22-14)13-4-3-7-23(13)10(2)20/h5-6,8,13,15H,2-4,7,20H2,1H3,(H,21,22).
What are the key properties of 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine?
1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine has a molecular weight of 340.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenamine is sourced from PubChem (CID 145378437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).