[(2S)-1-[(2S)-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]carbamic acid

C16H21F3N6O5 — CID 68625852

About [(2S)-1-[(2S)-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]carbamic acid

[(2S)-1-[(2S)-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]carbamic acid (PubChem CID 68625852) has the molecular formula C16H21F3N6O5 and a molecular weight of 434.38 g/mol. Its IUPAC name is [(2S)-1-[(2S)-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]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-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]carbamic acid
• PubChem CID: 68625852
• Molecular Formula: C16H21F3N6O5
• Molecular Weight: 434.38 g/mol
• Exact Mass: 434.15
• IUPAC Name: [(2S)-1-[(2S)-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]carbamic acid
• SMILES: C[C@H]1CN(C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)O)C(=O)CO1
• InChI: InChI=1S/C16H21F3N6O5/c1-9-5-24(13(27)8-30-9)6-10(20-15(28)29)4-12(26)23-2-3-25-11(7-23)21-22-14(25)16(17,18)19/h9-10,20H,2-8H2,1H3,(H,28,29)/t9-,10-/m0/s1
• InChIKey: AWPMSDDCTRTDBL-UWVGGRQHSA-N
• XLogP: -0.09
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-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]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-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]carbamic acid (CID 68625852) is [(2S)-1-[(2S)-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]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-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]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-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]carbamic acid is C[C@H]1CN(C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)NC(=O)O)C(=O)CO1.

What is the InChIKey of [(2S)-1-[(2S)-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]carbamic acid?

The InChIKey is AWPMSDDCTRTDBL-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H21F3N6O5/c1-9-5-24(13(27)8-30-9)6-10(20-15(28)29)4-12(26)23-2-3-25-11(7-23)21-22-14(25)16(17,18)19/h9-10,20H,2-8H2,1H3,(H,28,29)/t9-,10-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-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]carbamic acid?

[(2S)-1-[(2S)-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]carbamic acid has a molecular weight of 434.38 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-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]carbamic acid is sourced from PubChem (CID 68625852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).