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

C20H29F3N6O5 — CID 66969872

IUPACtert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC1CN(CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)OC(C)(C)C)C(=O)CO1
InChIInChI=1S/C20H29F3N6O5/c1-12-8-28(16(31)11-33-12)9-13(24-18(32)34-19(2,3)4)7-15(30)27-5-6-29-14(10-27)25-26-17(29)20(21,22)23/h12-13H,5-11H2,1-4H3,(H,24,32)
InChIKeyGSSZHIUNUJAQOH-UHFFFAOYSA-N
MW490.48 g/mol
LogP1.17
Rot. Bonds5

About tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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-(2-methyl-5-oxomorpholin-4-yl)-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 66969872) has the molecular formula C20H29F3N6O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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-(2-methyl-5-oxomorpholin-4-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID66969872
Molecular FormulaC20H29F3N6O5
Molecular Weight490.48 g/mol
Exact Mass490.22
IUPAC Nametert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC1CN(CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)OC(C)(C)C)C(=O)CO1
InChIInChI=1S/C20H29F3N6O5/c1-12-8-28(16(31)11-33-12)9-13(24-18(32)34-19(2,3)4)7-15(30)27-5-6-29-14(10-27)25-26-17(29)20(21,22)23/h12-13H,5-11H2,1-4H3,(H,24,32)
InChIKeyGSSZHIUNUJAQOH-UHFFFAOYSA-N
XLogP1.17
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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-(2-methyl-5-oxomorpholin-4-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 66969872) is tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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-(2-methyl-5-oxomorpholin-4-yl)-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-(2-methyl-5-oxomorpholin-4-yl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC1CN(CC(CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)OC(C)(C)C)C(=O)CO1.
What is the InChIKey of tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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 GSSZHIUNUJAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O5/c1-12-8-28(16(31)11-33-12)9-13(24-18(32)34-19(2,3)4)7-15(30)27-5-6-29-14(10-27)25-26-17(29)20(21,22)23/h12-13H,5-11H2,1-4H3,(H,24,32).
What are the key properties of tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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-(2-methyl-5-oxomorpholin-4-yl)-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 490.48 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methyl-5-oxomorpholin-4-yl)-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 66969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).