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

C20H29F3N6O4 — CID 66969771

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

tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 66969771) has the molecular formula C20H29F3N6O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
• PubChem CID: 66969771
• Molecular Formula: C20H29F3N6O4
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.22
• IUPAC Name: tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCCC1=O
• InChI: InChI=1S/C20H29F3N6O4/c1-19(2,3)33-18(32)24-13(11-27-7-5-4-6-15(27)30)10-16(31)28-8-9-29-14(12-28)25-26-17(29)20(21,22)23/h13H,4-12H2,1-3H3,(H,24,32)
• InChIKey: YIKXGKOECPKZII-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-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-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 66969771) is tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-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-[4-oxo-1-(2-oxopiperidin-1-yl)-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-[4-oxo-1-(2-oxopiperidin-1-yl)-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(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCCCC1=O.

What is the InChIKey of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?

The InChIKey is YIKXGKOECPKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N6O4/c1-19(2,3)33-18(32)24-13(11-27-7-5-4-6-15(27)30)10-16(31)28-8-9-29-14(12-28)25-26-17(29)20(21,22)23/h13H,4-12H2,1-3H3,(H,24,32).

What are the key properties of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?

tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-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 474.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-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 66969771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).