[1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane

C48H67BBrF6IN6O10P2 — CID 159974258

About [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane

[1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane (PubChem CID 159974258) has the molecular formula C48H67BBrF6IN6O10P2 and a molecular weight of 1283.66 g/mol. Its IUPAC name is [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane.

Molecular Properties

• Compound Name: [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane
• PubChem CID: 159974258
• Molecular Formula: C48H67BBrF6IN6O10P2
• Molecular Weight: 1283.66 g/mol
• Exact Mass: 1282.27
• IUPAC Name: [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane
• SMILES: CCOP(=O)(OCC)OC(c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cn1)C(F)(F)F.CCOP(=O)(OCC)OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1)C(F)(F)F.[2H]I.[H][2H]
• InChI: InChI=1S/C27H38BF3N3O6P.C21H26BrF3N3O4P.HI.H2/c1-7-36-41(35,37-8-2)38-24(27(29,30)31)23-14-13-22(19-32-23)34-17-15-33(16-18-34)21-11-9-20(10-12-21)28-39-25(3,4)26(5,6)40-28;1-3-30-33(29,31-4-2)32-20(21(23,24)25)19-10-9-18(15-26-19)28-13-11-27(12-14-28)17-7-5-16(22)6-8-17;;/h9-14,19,24H,7-8,15-18H2,1-6H3;5-10,15,20H,3-4,11-14H2,1-2H3;2*1H/i;;;1+1/hD
• InChIKey: OEYHNDUUCOHFCN-JIMVKGGFSA-N
• XLogP: 12.34
• TPSA: 146.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.66
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane?

The IUPAC name of [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane (CID 159974258) is [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane.

What is the SMILES notation for [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane?

The canonical SMILES for [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane is CCOP(=O)(OCC)OC(c1ccc(N2CCN(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)CC2)cn1)C(F)(F)F.CCOP(=O)(OCC)OC(c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cn1)C(F)(F)F.[2H]I.[H][2H].

What is the InChIKey of [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane?

The InChIKey is OEYHNDUUCOHFCN-JIMVKGGFSA-N. The full InChI is InChI=1S/C27H38BF3N3O6P.C21H26BrF3N3O4P.HI.H2/c1-7-36-41(35,37-8-2)38-24(27(29,30)31)23-14-13-22(19-32-23)34-17-15-33(16-18-34)21-11-9-20(10-12-21)28-39-25(3,4)26(5,6)40-28;1-3-30-33(29,31-4-2)32-20(21(23,24)25)19-10-9-18(15-26-19)28-13-11-27(12-14-28)17-7-5-16(22)6-8-17;;/h9-14,19,24H,7-8,15-18H2,1-6H3;5-10,15,20H,3-4,11-14H2,1-2H3;2*1H/i;;;1+1/hD.

What are the key properties of [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane?

[1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane has a molecular weight of 1283.66 g/mol, XLogP of 12.34, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]-2,2,2-trifluoroethyl] diethyl phosphate;deuterium monohydride;diethyl [2,2,2-trifluoro-1-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]-2-pyridinyl]ethyl] phosphate;(2H)iodane is sourced from PubChem (CID 159974258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).