4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C12H18F3N5O2 — CID 75421493

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCCc1nc(CN2CCN(C(=O)NCC(F)(F)F)CC2)no1
InChIInChI=1S/C12H18F3N5O2/c1-2-10-17-9(18-22-10)7-19-3-5-20(6-4-19)11(21)16-8-12(13,14)15/h2-8H2,1H3,(H,16,21)
InChIKeyLJKSSUQLAOAEIS-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.02
Rot. Bonds4

About 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 75421493) has the molecular formula C12H18F3N5O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID75421493
Molecular FormulaC12H18F3N5O2
Molecular Weight321.30 g/mol
Exact Mass321.14
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCCc1nc(CN2CCN(C(=O)NCC(F)(F)F)CC2)no1
InChIInChI=1S/C12H18F3N5O2/c1-2-10-17-9(18-22-10)7-19-3-5-20(6-4-19)11(21)16-8-12(13,14)15/h2-8H2,1H3,(H,16,21)
InChIKeyLJKSSUQLAOAEIS-UHFFFAOYSA-N
XLogP1.02
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 75421493) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CCc1nc(CN2CCN(C(=O)NCC(F)(F)F)CC2)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is LJKSSUQLAOAEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2/c1-2-10-17-9(18-22-10)7-19-3-5-20(6-4-19)11(21)16-8-12(13,14)15/h2-8H2,1H3,(H,16,21).
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 75421493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).