tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C21H36F3N5O4Si — CID 91076455

IUPACtert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H36F3N5O4Si/c1-19(2,3)33-18(31)25-14(13-32-34(7,8)20(4,5)6)11-16(30)28-9-10-29-15(12-28)26-27-17(29)21(22,23)24/h14H,9-13H2,1-8H3,(H,25,31)
InChIKeyDWMYIWOJMBIDIB-UHFFFAOYSA-N
MW507.63 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 91076455) has the molecular formula C21H36F3N5O4Si and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID91076455
Molecular FormulaC21H36F3N5O4Si
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Nametert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H36F3N5O4Si/c1-19(2,3)33-18(31)25-14(13-32-34(7,8)20(4,5)6)11-16(30)28-9-10-29-15(12-28)26-27-17(29)21(22,23)24/h14H,9-13H2,1-8H3,(H,25,31)
InChIKeyDWMYIWOJMBIDIB-UHFFFAOYSA-N
XLogP3.94
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 91076455) is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is DWMYIWOJMBIDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N5O4Si/c1-19(2,3)33-18(31)25-14(13-32-34(7,8)20(4,5)6)11-16(30)28-9-10-29-15(12-28)26-27-17(29)21(22,23)24/h14H,9-13H2,1-8H3,(H,25,31).
What are the key properties of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91076455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).