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

C13H11F3N4O3 — CID 97078518

IUPAC4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
SMILESO=C1[C@@H](n2c(-c3cccnc3)noc2=O)CCN1CC(F)(F)F
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)7-19-5-3-9(11(19)21)20-10(18-23-12(20)22)8-2-1-4-17-6-8/h1-2,4,6,9H,3,5,7H2/t9-/m0/s1
InChIKeyIRSRLERTUGNQPF-VIFPVBQESA-N
MW328.25 g/mol
LogP1.23
Rot. Bonds3

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

4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one (PubChem CID 97078518) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
PubChem CID97078518
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one
SMILESO=C1[C@@H](n2c(-c3cccnc3)noc2=O)CCN1CC(F)(F)F
InChIInChI=1S/C13H11F3N4O3/c14-13(15,16)7-19-5-3-9(11(19)21)20-10(18-23-12(20)22)8-2-1-4-17-6-8/h1-2,4,6,9H,3,5,7H2/t9-/m0/s1
InChIKeyIRSRLERTUGNQPF-VIFPVBQESA-N
XLogP1.23
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one (CID 97078518) is 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-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-pyridin-3-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one is O=C1[C@@H](n2c(-c3cccnc3)noc2=O)CCN1CC(F)(F)F.
What is the InChIKey of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one?
The InChIKey is IRSRLERTUGNQPF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11F3N4O3/c14-13(15,16)7-19-5-3-9(11(19)21)20-10(18-23-12(20)22)8-2-1-4-17-6-8/h1-2,4,6,9H,3,5,7H2/t9-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one?
4-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazol-5-one has a molecular weight of 328.25 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyridin-3-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 97078518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).