tert-butyl-[(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

C20H29F3N6O5 — CID 66969908

IUPACtert-butyl-[(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
SMILESC[C@H]1CN(C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C(=O)CO1
InChIInChI=1S/C20H29F3N6O5/c1-12-8-27(16(31)11-34-12)9-13(29(18(32)33)19(2,3)4)7-15(30)26-5-6-28-14(10-26)24-25-17(28)20(21,22)23/h12-13H,5-11H2,1-4H3,(H,32,33)/t12-,13-/m0/s1
InChIKeyHJQDVUMQAMEXFH-STQMWFEESA-N
MW490.48 g/mol
LogP1.42
Rot. Bonds5

About tert-butyl-[(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

tert-butyl-[(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 66969908) has the molecular formula C20H29F3N6O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is tert-butyl-[(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 Nametert-butyl-[(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 CID66969908
Molecular FormulaC20H29F3N6O5
Molecular Weight490.48 g/mol
Exact Mass490.22
IUPAC Nametert-butyl-[(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
SMILESC[C@H]1CN(C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N(C(=O)O)C(C)(C)C)C(=O)CO1
InChIInChI=1S/C20H29F3N6O5/c1-12-8-27(16(31)11-34-12)9-13(29(18(32)33)19(2,3)4)7-15(30)26-5-6-28-14(10-26)24-25-17(28)20(21,22)23/h12-13H,5-11H2,1-4H3,(H,32,33)/t12-,13-/m0/s1
InChIKeyHJQDVUMQAMEXFH-STQMWFEESA-N
XLogP1.42
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(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 tert-butyl-[(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 66969908) is tert-butyl-[(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 tert-butyl-[(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 tert-butyl-[(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)N(C(=O)O)C(C)(C)C)C(=O)CO1.
What is the InChIKey of tert-butyl-[(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 HJQDVUMQAMEXFH-STQMWFEESA-N. The full InChI is InChI=1S/C20H29F3N6O5/c1-12-8-27(16(31)11-34-12)9-13(29(18(32)33)19(2,3)4)7-15(30)26-5-6-28-14(10-26)24-25-17(28)20(21,22)23/h12-13H,5-11H2,1-4H3,(H,32,33)/t12-,13-/m0/s1.
What are the key properties of tert-butyl-[(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?
tert-butyl-[(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 490.48 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(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 66969908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).