N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide

C13H20F3N5O2 — CID 122268843

IUPACN-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide
SMILESCCNC(=O)CN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C13H20F3N5O2/c1-3-17-10(22)8-20-6-4-9(5-7-20)21-12(23)19(2)11(18-21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,22)
InChIKeyQMJUWNFVYVPCDD-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.37
Rot. Bonds4

About N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide

N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 122268843) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide
PubChem CID122268843
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC NameN-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide
SMILESCCNC(=O)CN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1
InChIInChI=1S/C13H20F3N5O2/c1-3-17-10(22)8-20-6-4-9(5-7-20)21-12(23)19(2)11(18-21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,22)
InChIKeyQMJUWNFVYVPCDD-UHFFFAOYSA-N
XLogP0.37
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide (CID 122268843) is N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide is CCNC(=O)CN1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1.
What is the InChIKey of N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is QMJUWNFVYVPCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-3-17-10(22)8-20-6-4-9(5-7-20)21-12(23)19(2)11(18-21)13(14,15)16/h9H,3-8H2,1-2H3,(H,17,22).
What are the key properties of N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide?
N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 335.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 122268843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).