[4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate

C22H21F3N8O2S — CID 68793205

About [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate

[4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate (PubChem CID 68793205) has the molecular formula C22H21F3N8O2S and a molecular weight of 518.53 g/mol. Its IUPAC name is [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate.

Molecular Properties

• Compound Name: [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
• PubChem CID: 68793205
• Molecular Formula: C22H21F3N8O2S
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.15
• IUPAC Name: [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate
• SMILES: NC(=O)Oc1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1
• InChI: InChI=1S/C22H21F3N8O2S/c23-22(24,25)12-31-5-7-32(8-6-31)16-3-1-15(2-4-16)30-19-20-28-13-29-33(20)17(10-27-19)14-9-18(36-11-14)35-21(26)34/h1-4,9-11,13H,5-8,12H2,(H2,26,34)(H,27,30)
• InChIKey: TYXYFYOOQBLEBL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 113.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?

The IUPAC name of [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate (CID 68793205) is [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate.

What is the SMILES notation for [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?

The canonical SMILES for [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate is NC(=O)Oc1cc(-c2cnc(Nc3ccc(N4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1.

What is the InChIKey of [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?

The InChIKey is TYXYFYOOQBLEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2S/c23-22(24,25)12-31-5-7-32(8-6-31)16-3-1-15(2-4-16)30-19-20-28-13-29-33(20)17(10-27-19)14-9-18(36-11-14)35-21(26)34/h1-4,9-11,13H,5-8,12H2,(H2,26,34)(H,27,30).

What are the key properties of [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate?

[4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate has a molecular weight of 518.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophen-2-yl] carbamate is sourced from PubChem (CID 68793205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).