[5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate

C29H28F3N5O5 — CID 164936664

About [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate

[5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate (PubChem CID 164936664) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate.

Molecular Properties

• Compound Name: [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate
• PubChem CID: 164936664
• Molecular Formula: C29H28F3N5O5
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.20
• IUPAC Name: [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate
• SMILES: Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(COC=O)cn3)cc21
• InChI: InChI=1S/C29H28F3N5O5/c1-35-25-13-24(42-27-15-33-22(14-34-27)17-40-19-38)7-4-21(25)12-26(35)28(39)37-10-8-36(9-11-37)16-20-2-5-23(6-3-20)41-18-29(30,31)32/h2-7,12-15,19H,8-11,16-18H2,1H3
• InChIKey: VLOZDGMQJFPMPF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 99.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate?

The IUPAC name of [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate (CID 164936664) is [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate.

What is the SMILES notation for [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate?

The canonical SMILES for [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate is Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(COC=O)cn3)cc21.

What is the InChIKey of [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate?

The InChIKey is VLOZDGMQJFPMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5/c1-35-25-13-24(42-27-15-33-22(14-34-27)17-40-19-38)7-4-21(25)12-26(35)28(39)37-10-8-36(9-11-37)16-20-2-5-23(6-3-20)41-18-29(30,31)32/h2-7,12-15,19H,8-11,16-18H2,1H3.

What are the key properties of [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate?

[5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate has a molecular weight of 583.57 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-methyl-2-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxypyrazin-2-yl]methyl formate is sourced from PubChem (CID 164936664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).