2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one

C12H17F3N4O2 — CID 126750279

IUPAC2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C12H17F3N4O2/c1-11(2,3)9(20)18-4-6-19(7-5-18)10-17-16-8(21-10)12(13,14)15/h4-7H2,1-3H3
InChIKeyWMBBVDXCYFSYJX-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.78
Rot. Bonds1

About 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 126750279) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one
PubChem CID126750279
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(c2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C12H17F3N4O2/c1-11(2,3)9(20)18-4-6-19(7-5-18)10-17-16-8(21-10)12(13,14)15/h4-7H2,1-3H3
InChIKeyWMBBVDXCYFSYJX-UHFFFAOYSA-N
XLogP1.78
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one (CID 126750279) is 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(c2nnc(C(F)(F)F)o2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is WMBBVDXCYFSYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-11(2,3)9(20)18-4-6-19(7-5-18)10-17-16-8(21-10)12(13,14)15/h4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 306.29 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 126750279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).