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

C13H20F3N5O — CID 119067711

IUPAC1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCCN1CCCC(C)(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C13H20F3N5O/c1-3-21-6-4-5-12(2,8-21)11(22)17-7-9-18-10(20-19-9)13(14,15)16/h3-8H2,1-2H3,(H,17,22)(H,18,19,20)
InChIKeyHKXHOEWXFIEHOP-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.56
Rot. Bonds4

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

1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 119067711) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
PubChem CID119067711
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide
SMILESCCN1CCCC(C)(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C13H20F3N5O/c1-3-21-6-4-5-12(2,8-21)11(22)17-7-9-18-10(20-19-9)13(14,15)16/h3-8H2,1-2H3,(H,17,22)(H,18,19,20)
InChIKeyHKXHOEWXFIEHOP-UHFFFAOYSA-N
XLogP1.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide (CID 119067711) is 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is CCN1CCCC(C)(C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
The InChIKey is HKXHOEWXFIEHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-3-21-6-4-5-12(2,8-21)11(22)17-7-9-18-10(20-19-9)13(14,15)16/h3-8H2,1-2H3,(H,17,22)(H,18,19,20).
What are the key properties of 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide?
1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 119067711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).