2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide

C13H20F3N5O — CID 119068030

IUPAC2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESC[C@@H]1CCC[C@H](C)N1CC(=O)NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C13H20F3N5O/c1-8-4-3-5-9(2)21(8)7-11(22)17-6-10-18-12(20-19-10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,22)(H,18,19,20)/t8-,9+
InChIKeyMDYATNSQNBUFGG-DTORHVGOSA-N
MW319.33 g/mol
LogP1.70
Rot. Bonds4

About 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide

2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 119068030) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID119068030
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESC[C@@H]1CCC[C@H](C)N1CC(=O)NCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C13H20F3N5O/c1-8-4-3-5-9(2)21(8)7-11(22)17-6-10-18-12(20-19-10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,22)(H,18,19,20)/t8-,9+
InChIKeyMDYATNSQNBUFGG-DTORHVGOSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (CID 119068030) is 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is C[C@@H]1CCC[C@H](C)N1CC(=O)NCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is MDYATNSQNBUFGG-DTORHVGOSA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-8-4-3-5-9(2)21(8)7-11(22)17-6-10-18-12(20-19-10)13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,22)(H,18,19,20)/t8-,9+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 319.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 119068030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).