4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one

C13H13F3N4O2S — CID 57402859

IUPAC4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@H](c2nc(-c3nccs3)no2)C1
InChIInChI=1S/C13H13F3N4O2S/c14-13(15,16)3-1-9(21)20-5-2-8(7-20)11-18-10(19-22-11)12-17-4-6-23-12/h4,6,8H,1-3,5,7H2/t8-/m1/s1
InChIKeyHVEPOJMIHOLNHC-MRVPVSSYSA-N
MW346.33 g/mol
LogP2.85
Rot. Bonds4

About 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 57402859) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID57402859
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@@H](c2nc(-c3nccs3)no2)C1
InChIInChI=1S/C13H13F3N4O2S/c14-13(15,16)3-1-9(21)20-5-2-8(7-20)11-18-10(19-22-11)12-17-4-6-23-12/h4,6,8H,1-3,5,7H2/t8-/m1/s1
InChIKeyHVEPOJMIHOLNHC-MRVPVSSYSA-N
XLogP2.85
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one (CID 57402859) is 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC[C@@H](c2nc(-c3nccs3)no2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is HVEPOJMIHOLNHC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c14-13(15,16)3-1-9(21)20-5-2-8(7-20)11-18-10(19-22-11)12-17-4-6-23-12/h4,6,8H,1-3,5,7H2/t8-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 346.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 57402859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).