1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

C13H20F3N5O2 — CID 119062386

IUPAC1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOCCN1CCCC(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C13H20F3N5O2/c1-23-6-5-21-4-2-3-9(8-21)11(22)17-7-10-18-12(20-19-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,22)(H,18,19,20)
InChIKeyVGWLKZDMTGRJQI-UHFFFAOYSA-N
MW335.33 g/mol
LogP0.80
Rot. Bonds6

About 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide

1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 119062386) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID119062386
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCOCCN1CCCC(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C13H20F3N5O2/c1-23-6-5-21-4-2-3-9(8-21)11(22)17-7-10-18-12(20-19-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,22)(H,18,19,20)
InChIKeyVGWLKZDMTGRJQI-UHFFFAOYSA-N
XLogP0.80
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (CID 119062386) is 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is COCCN1CCCC(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is VGWLKZDMTGRJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c1-23-6-5-21-4-2-3-9(8-21)11(22)17-7-10-18-12(20-19-10)13(14,15)16/h9H,2-8H2,1H3,(H,17,22)(H,18,19,20).
What are the key properties of 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 335.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 119062386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).