bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate

C42H42F6N4O6 — CID 88631089

About bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate

bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate (PubChem CID 88631089) has the molecular formula C42H42F6N4O6 and a molecular weight of 812.81 g/mol. Its IUPAC name is bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
• PubChem CID: 88631089
• Molecular Formula: C42H42F6N4O6
• Molecular Weight: 812.81 g/mol
• Exact Mass: 812.30
• IUPAC Name: bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
• SMILES: CN(C)C(OC(=O)/C=C\C(=O)OC(C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)N(C)C)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C42H42F6N4O6/c1-51(2)37(35(55)49-39(41(43,44)45,31-21-13-7-14-22-31)27-29-17-9-5-10-18-29)57-33(53)25-26-34(54)58-38(52(3)4)36(56)50-40(42(46,47)48,32-23-15-8-16-24-32)28-30-19-11-6-12-20-30/h5-26,37-38H,27-28H2,1-4H3,(H,49,55)(H,50,56)/b26-25-
• InChIKey: UQBQLRPOARSVII-QPLCGJKRSA-N
• XLogP: 6.04
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.81
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?

The IUPAC name of bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate (CID 88631089) is bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate.

What is the SMILES notation for bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?

The canonical SMILES for bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate is CN(C)C(OC(=O)/C=C\C(=O)OC(C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)N(C)C)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?

The InChIKey is UQBQLRPOARSVII-QPLCGJKRSA-N. The full InChI is InChI=1S/C42H42F6N4O6/c1-51(2)37(35(55)49-39(41(43,44)45,31-21-13-7-14-22-31)27-29-17-9-5-10-18-29)57-33(53)25-26-34(54)58-38(52(3)4)36(56)50-40(42(46,47)48,32-23-15-8-16-24-32)28-30-19-11-6-12-20-30/h5-26,37-38H,27-28H2,1-4H3,(H,49,55)(H,50,56)/b26-25-.

What are the key properties of bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?

bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate has a molecular weight of 812.81 g/mol, XLogP of 6.04, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 88631089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).