ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate

C35H43Br2F3N4O3 — CID 70272643

IUPACethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C(=C(\CBr)Nc1cccc(C(F)(F)F)c1)[C@H](NCCCCCN(C)CCCOc1ccc(Br)cc1)c1ccc(N)cc1
InChIInChI=1S/C35H43Br2F3N4O3/c1-3-46-34(45)32(31(24-36)43-29-10-7-9-26(23-29)35(38,39)40)33(25-11-15-28(41)16-12-25)42-19-5-4-6-20-44(2)21-8-22-47-30-17-13-27(37)14-18-30/h7,9-18,23,33,42-43H,3-6,8,19-22,24,41H2,1-2H3/b32-31+/t33-/m1/s1
InChIKeyLLXQAXVQIUVMHY-RLBJMZCESA-N
MW784.56 g/mol
LogP8.58
Rot. Bonds19

About ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate

ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 70272643) has the molecular formula C35H43Br2F3N4O3 and a molecular weight of 784.56 g/mol. Its IUPAC name is ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate
PubChem CID70272643
Molecular FormulaC35H43Br2F3N4O3
Molecular Weight784.56 g/mol
Exact Mass782.17
IUPAC Nameethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate
SMILESCCOC(=O)/C(=C(\CBr)Nc1cccc(C(F)(F)F)c1)[C@H](NCCCCCN(C)CCCOc1ccc(Br)cc1)c1ccc(N)cc1
InChIInChI=1S/C35H43Br2F3N4O3/c1-3-46-34(45)32(31(24-36)43-29-10-7-9-26(23-29)35(38,39)40)33(25-11-15-28(41)16-12-25)42-19-5-4-6-20-44(2)21-8-22-47-30-17-13-27(37)14-18-30/h7,9-18,23,33,42-43H,3-6,8,19-22,24,41H2,1-2H3/b32-31+/t33-/m1/s1
InChIKeyLLXQAXVQIUVMHY-RLBJMZCESA-N
XLogP8.58
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.56
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-[(R)-(4-aminophenyl)-(3-piperidin-1-ylpropylamino)methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 89068551
ethyl (E)-2-[(R)-[3-[[N'-[3-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]propyl]carbamimidoyl]amino]propylamino]-[4-(cyclopropen-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)anilino]but-2-enoate
CID 89068534
2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
2-(4-heptoxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54821633
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
2-[2-(dimethylamino)ethylamino]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4881044
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
N-(4-hexoxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833824
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
4-(2-ethoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197853
ethyl (4R)-4-(4-aminophenyl)-3-[3-[1-[2-[[(E,1R)-1-(4-aminophenyl)-2-ethoxycarbonyl-3-[3-(trifluoromethyl)anilino]but-2-enyl]amino]ethyl]pyrrolidin-1-ium-1-yl]propyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 89068520
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate (CID 70272643) is ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate is CCOC(=O)/C(=C(\CBr)Nc1cccc(C(F)(F)F)c1)[C@H](NCCCCCN(C)CCCOc1ccc(Br)cc1)c1ccc(N)cc1.
What is the InChIKey of ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is LLXQAXVQIUVMHY-RLBJMZCESA-N. The full InChI is InChI=1S/C35H43Br2F3N4O3/c1-3-46-34(45)32(31(24-36)43-29-10-7-9-26(23-29)35(38,39)40)33(25-11-15-28(41)16-12-25)42-19-5-4-6-20-44(2)21-8-22-47-30-17-13-27(37)14-18-30/h7,9-18,23,33,42-43H,3-6,8,19-22,24,41H2,1-2H3/b32-31+/t33-/m1/s1.
What are the key properties of ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate?
ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 784.56 g/mol, XLogP of 8.58, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(R)-(4-aminophenyl)-[5-[3-(4-bromophenoxy)propyl-methylamino]pentylamino]methyl]-4-bromo-3-[3-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 70272643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).