1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone

C17H24F3N5O3 — CID 91957000

IUPAC1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)COCC(=O)N1CCCCCC1
InChIInChI=1S/C17H24F3N5O3/c1-12-15-21-22-16(17(18,19)20)25(15)9-8-24(12)14(27)11-28-10-13(26)23-6-4-2-3-5-7-23/h12H,2-11H2,1H3
InChIKeySJGONBXMZZDOHQ-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.62
Rot. Bonds4

About 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone

1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone (PubChem CID 91957000) has the molecular formula C17H24F3N5O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone
PubChem CID91957000
Molecular FormulaC17H24F3N5O3
Molecular Weight403.41 g/mol
Exact Mass403.18
IUPAC Name1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)COCC(=O)N1CCCCCC1
InChIInChI=1S/C17H24F3N5O3/c1-12-15-21-22-16(17(18,19)20)25(15)9-8-24(12)14(27)11-28-10-13(26)23-6-4-2-3-5-7-23/h12H,2-11H2,1H3
InChIKeySJGONBXMZZDOHQ-UHFFFAOYSA-N
XLogP1.62
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone (CID 91957000) is 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)COCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone?
The InChIKey is SJGONBXMZZDOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O3/c1-12-15-21-22-16(17(18,19)20)25(15)9-8-24(12)14(27)11-28-10-13(26)23-6-4-2-3-5-7-23/h12H,2-11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone?
1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone has a molecular weight of 403.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[2-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-oxoethoxy]ethanone is sourced from PubChem (CID 91957000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).