bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate

C48H58F6N4O6 — CID 88732801

IUPACbis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate
SMILESCC(Cc1ccc(OCCN(C)C)cc1)NCC(OC(=O)/C=C/C(=O)OC(CNC(C)Cc1ccc(OCCN(C)C)cc1)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C48H58F6N4O6/c1-33(27-35-13-17-41(18-14-35)61-25-23-57(3)4)55-31-43(37-9-7-11-39(29-37)47(49,50)51)63-45(59)21-22-46(60)64-44(38-10-8-12-40(30-38)48(52,53)54)32-56-34(2)28-36-15-19-42(20-16-36)62-26-24-58(5)6/h7-22,29-30,33-34,43-44,55-56H,23-28,31-32H2,1-6H3/b22-21+
InChIKeyZVFLMSVVMSFRNR-QURGRASLSA-N
MW901.00 g/mol
LogP8.47
Rot. Bonds24

About bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate

bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate (PubChem CID 88732801) has the molecular formula C48H58F6N4O6 and a molecular weight of 901.00 g/mol. Its IUPAC name is bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate
PubChem CID88732801
Molecular FormulaC48H58F6N4O6
Molecular Weight901.00 g/mol
Exact Mass900.43
IUPAC Namebis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate
SMILESCC(Cc1ccc(OCCN(C)C)cc1)NCC(OC(=O)/C=C/C(=O)OC(CNC(C)Cc1ccc(OCCN(C)C)cc1)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C48H58F6N4O6/c1-33(27-35-13-17-41(18-14-35)61-25-23-57(3)4)55-31-43(37-9-7-11-39(29-37)47(49,50)51)63-45(59)21-22-46(60)64-44(38-10-8-12-40(30-38)48(52,53)54)32-56-34(2)28-36-15-19-42(20-16-36)62-26-24-58(5)6/h7-22,29-30,33-34,43-44,55-56H,23-28,31-32H2,1-6H3/b22-21+
InChIKeyZVFLMSVVMSFRNR-QURGRASLSA-N
XLogP8.47
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.00
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
CID 70467792
2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
CID 70468581
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
ethane;2-methyl-3-[4-[3-[3-(trifluoromethyl)phenoxy]propoxy]phenyl]propanoic acid
CID 142194124
2-(4-ethoxyphenyl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010093
2-(4-ethoxyphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26010094
1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-N-methylpropan-2-amine
CID 110447832
N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
CID 70471616
methyl 3-[2-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]prop-2-enoate
CID 70551657

Frequently Asked Questions

What is the IUPAC name of bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate (CID 88732801) is bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate is CC(Cc1ccc(OCCN(C)C)cc1)NCC(OC(=O)/C=C/C(=O)OC(CNC(C)Cc1ccc(OCCN(C)C)cc1)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate?
The InChIKey is ZVFLMSVVMSFRNR-QURGRASLSA-N. The full InChI is InChI=1S/C48H58F6N4O6/c1-33(27-35-13-17-41(18-14-35)61-25-23-57(3)4)55-31-43(37-9-7-11-39(29-37)47(49,50)51)63-45(59)21-22-46(60)64-44(38-10-8-12-40(30-38)48(52,53)54)32-56-34(2)28-36-15-19-42(20-16-36)62-26-24-58(5)6/h7-22,29-30,33-34,43-44,55-56H,23-28,31-32H2,1-6H3/b22-21+.
What are the key properties of bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate?
bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate has a molecular weight of 901.00 g/mol, XLogP of 8.47, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 88732801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).