5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine

C54H68B3F6N3O6 — CID 174094008

About 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine

5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine (PubChem CID 174094008) has the molecular formula C54H68B3F6N3O6 and a molecular weight of 1001.58 g/mol. Its IUPAC name is 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
• PubChem CID: 174094008
• Molecular Formula: C54H68B3F6N3O6
• Molecular Weight: 1001.58 g/mol
• Exact Mass: 1001.53
• IUPAC Name: 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
• SMILES: Cn1ccc(-c2ccc(B3OC(C)(C)C(C)(CCC4(C)OB(c5ccc(C6CCN(CC(F)(F)F)C6)cc5)OC4(C)CCC4(C)OB(c5ccc(C6=CCCN(CC(F)(F)F)C6)cc5)OC4(C)C)O3)cc2)c1
• InChI: InChI=1S/C54H68B3F6N3O6/c1-47(2)49(5,69-55(67-47)44-18-12-38(13-19-44)41-11-10-30-65(34-41)36-53(58,59)60)26-28-51(7)52(8,72-57(71-51)46-22-16-40(17-23-46)43-25-32-66(35-43)37-54(61,62)63)29-27-50(6)48(3,4)68-56(70-50)45-20-14-39(15-21-45)42-24-31-64(9)33-42/h11-24,31,33,43H,10,25-30,32,34-37H2,1-9H3
• InChIKey: FSVBKROBPHHIOX-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 66.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.58
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?

The IUPAC name of 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine (CID 174094008) is 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine.

What is the SMILES notation for 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?

The canonical SMILES for 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine is Cn1ccc(-c2ccc(B3OC(C)(C)C(C)(CCC4(C)OB(c5ccc(C6CCN(CC(F)(F)F)C6)cc5)OC4(C)CCC4(C)OB(c5ccc(C6=CCCN(CC(F)(F)F)C6)cc5)OC4(C)C)O3)cc2)c1.

What is the InChIKey of 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?

The InChIKey is FSVBKROBPHHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68B3F6N3O6/c1-47(2)49(5,69-55(67-47)44-18-12-38(13-19-44)41-11-10-30-65(34-41)36-53(58,59)60)26-28-51(7)52(8,72-57(71-51)46-22-16-40(17-23-46)43-25-32-66(35-43)37-54(61,62)63)29-27-50(6)48(3,4)68-56(70-50)45-20-14-39(15-21-45)42-24-31-64(9)33-42/h11-24,31,33,43H,10,25-30,32,34-37H2,1-9H3.

What are the key properties of 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine?

5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 1001.58 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[4,5-dimethyl-2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]phenyl]-5-[2-[4,5,5-trimethyl-2-[4-(1-methylpyrrol-3-yl)phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl]phenyl]-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 174094008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).