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

C34H39F6N7O4 — CID 123670252

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

tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate (PubChem CID 123670252) has the molecular formula C34H39F6N7O4 and a molecular weight of 723.72 g/mol. Its IUPAC name is tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate
• PubChem CID: 123670252
• Molecular Formula: C34H39F6N7O4
• Molecular Weight: 723.72 g/mol
• Exact Mass: 723.30
• IUPAC Name: tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate
• SMILES: C/C(=N\C(C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H39F6N7O4/c1-19(27(13-21-9-7-6-8-10-21)43-32(50)51-33(3,4)5)41-20(2)30(49)42-23(14-22-15-25(36)26(37)17-24(22)35)16-29(48)46-11-12-47-28(18-46)44-45-31(47)34(38,39)40/h6-10,15,17,20,23,27H,11-14,16,18H2,1-5H3,(H,42,49)(H,43,50)/b41-19+
• InChIKey: AFLALDKQBFTQKB-CCZPUOSUSA-N
• XLogP: 5.16
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate (CID 123670252) is tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate is C/C(=N\C(C)C(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F)C(Cc1ccccc1)NC(=O)OC(C)(C)C.

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

The InChIKey is AFLALDKQBFTQKB-CCZPUOSUSA-N. The full InChI is InChI=1S/C34H39F6N7O4/c1-19(27(13-21-9-7-6-8-10-21)43-32(50)51-33(3,4)5)41-20(2)30(49)42-23(14-22-15-25(36)26(37)17-24(22)35)16-29(48)46-11-12-47-28(18-46)44-45-31(47)34(38,39)40/h6-10,15,17,20,23,27H,11-14,16,18H2,1-5H3,(H,42,49)(H,43,50)/b41-19+.

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

tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate has a molecular weight of 723.72 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 123670252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).