(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C18H22F3N5O3 — CID 55441743

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC(C)C(=O)N1CCCC1
InChIInChI=1S/C18H22F3N5O3/c1-10-13(11(2)26-17(22-10)23-16(24-26)18(19,20)21)6-7-14(27)29-12(3)15(28)25-8-4-5-9-25/h12H,4-9H2,1-3H3
InChIKeyIJYBVAHOVWMJTD-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.25
Rot. Bonds5

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 55441743) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID55441743
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC(C)C(=O)N1CCCC1
InChIInChI=1S/C18H22F3N5O3/c1-10-13(11(2)26-17(22-10)23-16(24-26)18(19,20)21)6-7-14(27)29-12(3)15(28)25-8-4-5-9-25/h12H,4-9H2,1-3H3
InChIKeyIJYBVAHOVWMJTD-UHFFFAOYSA-N
XLogP2.25
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 55441743) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)OC(C)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is IJYBVAHOVWMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3/c1-10-13(11(2)26-17(22-10)23-16(24-26)18(19,20)21)6-7-14(27)29-12(3)15(28)25-8-4-5-9-25/h12H,4-9H2,1-3H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 413.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 55441743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).