4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C15H15F3N4O2 — CID 120892563

IUPAC4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESNCc1ccc(-c2noc(C3CC(=O)N(CC(F)(F)F)C3)n2)cc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)8-22-7-11(5-12(22)23)14-20-13(21-24-14)10-3-1-9(6-19)2-4-10/h1-4,11H,5-8,19H2
InChIKeyOPWGXBFLTWRCFO-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.07
Rot. Bonds4

About 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 120892563) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID120892563
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESNCc1ccc(-c2noc(C3CC(=O)N(CC(F)(F)F)C3)n2)cc1
InChIInChI=1S/C15H15F3N4O2/c16-15(17,18)8-22-7-11(5-12(22)23)14-20-13(21-24-14)10-3-1-9(6-19)2-4-10/h1-4,11H,5-8,19H2
InChIKeyOPWGXBFLTWRCFO-UHFFFAOYSA-N
XLogP2.07
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 167784817
(4S)-4-[3-(2-ethylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 125137757
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 120892896
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-propylphenyl)pyrrolidin-2-one
CID 120893123
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
CID 120893196
4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 86889081
(4S)-1-(furan-2-ylmethyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 51896258
[4-[5-[1-[(3-fluorophenyl)methyl]piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120892557
[4-(aminomethyl)phenyl]-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone;hydrochloride
CID 119313758
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956804
1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16956006
(4R)-1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41455288

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 120892563) is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is NCc1ccc(-c2noc(C3CC(=O)N(CC(F)(F)F)C3)n2)cc1.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is OPWGXBFLTWRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c16-15(17,18)8-22-7-11(5-12(22)23)14-20-13(21-24-14)10-3-1-9(6-19)2-4-10/h1-4,11H,5-8,19H2.
What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 340.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 120892563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).