4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

C12H10F3N5O3 — CID 97084940

IUPAC4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESO=C1[C@@H](n2c(-c3ncccn3)noc2=O)CCN1CC(F)(F)F
InChIInChI=1S/C12H10F3N5O3/c13-12(14,15)6-19-5-2-7(10(19)21)20-9(18-23-11(20)22)8-16-3-1-4-17-8/h1,3-4,7H,2,5-6H2/t7-/m0/s1
InChIKeyIIDUGDJBJMWNSX-ZETCQYMHSA-N
MW329.24 g/mol
LogP0.63
Rot. Bonds3

About 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one

4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 97084940) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
PubChem CID97084940
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC Name4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
SMILESO=C1[C@@H](n2c(-c3ncccn3)noc2=O)CCN1CC(F)(F)F
InChIInChI=1S/C12H10F3N5O3/c13-12(14,15)6-19-5-2-7(10(19)21)20-9(18-23-11(20)22)8-16-3-1-4-17-8/h1,3-4,7H,2,5-6H2/t7-/m0/s1
InChIKeyIIDUGDJBJMWNSX-ZETCQYMHSA-N
XLogP0.63
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
CID 71930746
4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
CID 97078518
3-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 163351786
1-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4-thiophen-2-yltetrazol-5-one
CID 84584234
3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-quinazoline-2,4-dione
CID 71931642
(3S)-3-[(3-fluoro-2-pyridinyl)-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97325616
(3R)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
CID 130236749
(3S)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99855249
(3S)-3-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129336404
3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 136524706
(3R)-3-[(2S)-2-ethylmorpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95619611
(3S)-3-[4-(2-methylpyridine-3-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97342812

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one (CID 97084940) is 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is O=C1[C@@H](n2c(-c3ncccn3)noc2=O)CCN1CC(F)(F)F.
What is the InChIKey of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is IIDUGDJBJMWNSX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c13-12(14,15)6-19-5-2-7(10(19)21)20-9(18-23-11(20)22)8-16-3-1-4-17-8/h1,3-4,7H,2,5-6H2/t7-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one?
4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 329.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 97084940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).