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

C21H31F3N6O4 — CID 66970146

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

tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate (PubChem CID 66970146) has the molecular formula C21H31F3N6O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate
• PubChem CID: 66970146
• Molecular Formula: C21H31F3N6O4
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.24
• IUPAC Name: tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate
• SMILES: CC(C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)NC(=O)OC(C)(C)C)N1CCCCC1=O
• InChI: InChI=1S/C21H31F3N6O4/c1-13(29-8-6-5-7-16(29)31)14(25-19(33)34-20(2,3)4)11-17(32)28-9-10-30-15(12-28)26-27-18(30)21(22,23)24/h13-14H,5-12H2,1-4H3,(H,25,33)
• InChIKey: BXUZHXNJIQWICW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate (CID 66970146) is tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate is CC(C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)NC(=O)OC(C)(C)C)N1CCCCC1=O.

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

The InChIKey is BXUZHXNJIQWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N6O4/c1-13(29-8-6-5-7-16(29)31)14(25-19(33)34-20(2,3)4)11-17(32)28-9-10-30-15(12-28)26-27-18(30)21(22,23)24/h13-14H,5-12H2,1-4H3,(H,25,33).

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

tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate has a molecular weight of 488.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-4-(2-oxopiperidin-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-yl]carbamate is sourced from PubChem (CID 66970146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).