2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C12H14F6N4O3 — CID 122268751

IUPAC2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)OCC(F)(F)F)CC2)c1=O
InChIInChI=1S/C12H14F6N4O3/c1-20-8(12(16,17)18)19-22(9(20)23)7-2-4-21(5-3-7)10(24)25-6-11(13,14)15/h7H,2-6H2,1H3
InChIKeyGEAFCFSLBFLAHA-UHFFFAOYSA-N
MW376.26 g/mol
LogP1.94
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 122268751) has the molecular formula C12H14F6N4O3 and a molecular weight of 376.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID122268751
Molecular FormulaC12H14F6N4O3
Molecular Weight376.26 g/mol
Exact Mass376.10
IUPAC Name2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)OCC(F)(F)F)CC2)c1=O
InChIInChI=1S/C12H14F6N4O3/c1-20-8(12(16,17)18)19-22(9(20)23)7-2-4-21(5-3-7)10(24)25-6-11(13,14)15/h7H,2-6H2,1H3
InChIKeyGEAFCFSLBFLAHA-UHFFFAOYSA-N
XLogP1.94
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 122268751) is 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)OCC(F)(F)F)CC2)c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GEAFCFSLBFLAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N4O3/c1-20-8(12(16,17)18)19-22(9(20)23)7-2-4-21(5-3-7)10(24)25-6-11(13,14)15/h7H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 376.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122268751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).