4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one

C12H10F3N5O3 — CID 66740829

IUPAC4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(N1CCCC1)n1c(-c2cc(C(F)(F)F)ncn2)noc1=O
InChIInChI=1S/C12H10F3N5O3/c13-12(14,15)8-5-7(16-6-17-8)9-18-23-11(22)20(9)10(21)19-3-1-2-4-19/h5-6H,1-4H2
InChIKeyCIYRCVMUWKZZRT-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.38
Rot. Bonds1

About 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one

4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one (PubChem CID 66740829) has the molecular formula C12H10F3N5O3 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
PubChem CID66740829
Molecular FormulaC12H10F3N5O3
Molecular Weight329.24 g/mol
Exact Mass329.07
IUPAC Name4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one
SMILESO=C(N1CCCC1)n1c(-c2cc(C(F)(F)F)ncn2)noc1=O
InChIInChI=1S/C12H10F3N5O3/c13-12(14,15)8-5-7(16-6-17-8)9-18-23-11(22)20(9)10(21)19-3-1-2-4-19/h5-6H,1-4H2
InChIKeyCIYRCVMUWKZZRT-UHFFFAOYSA-N
XLogP1.38
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one (CID 66740829) is 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one is O=C(N1CCCC1)n1c(-c2cc(C(F)(F)F)ncn2)noc1=O.
What is the InChIKey of 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is CIYRCVMUWKZZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3/c13-12(14,15)8-5-7(16-6-17-8)9-18-23-11(22)20(9)10(21)19-3-1-2-4-19/h5-6H,1-4H2.
What are the key properties of 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one?
4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 329.24 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidine-1-carbonyl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 66740829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).