2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide

C18H21F3N4O2 — CID 121022001

IUPAC2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
SMILESCCOc1ccc(CC(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C18H21F3N4O2/c1-2-27-14-6-3-12(4-7-14)9-17(26)22-10-16-24-23-15-8-5-13(11-25(15)16)18(19,20)21/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,22,26)
InChIKeyLVFCTFYYXHOAGA-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.66
Rot. Bonds6

About 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide

2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide (PubChem CID 121022001) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
PubChem CID121022001
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide
SMILESCCOc1ccc(CC(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C18H21F3N4O2/c1-2-27-14-6-3-12(4-7-14)9-17(26)22-10-16-24-23-15-8-5-13(11-25(15)16)18(19,20)21/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,22,26)
InChIKeyLVFCTFYYXHOAGA-UHFFFAOYSA-N
XLogP2.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
The IUPAC name of 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide (CID 121022001) is 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide is CCOc1ccc(CC(=O)NCc2nnc3n2CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
The InChIKey is LVFCTFYYXHOAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-2-27-14-6-3-12(4-7-14)9-17(26)22-10-16-24-23-15-8-5-13(11-25(15)16)18(19,20)21/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,22,26).
What are the key properties of 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide?
2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide has a molecular weight of 382.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-N-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]acetamide is sourced from PubChem (CID 121022001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).