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

C50H58F6N7O5+ — CID 89068520

About 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

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 (PubChem CID 89068520) has the molecular formula C50H58F6N7O5+ and a molecular weight of 951.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89068520
• Molecular Formula: C50H58F6N7O5+
• Molecular Weight: 951.05 g/mol
• Exact Mass: 950.44
• IUPAC Name: 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
• SMILES: CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCC[N+]2(CCN[C@@H](/C(C(=O)OCC)=C(/C)Nc3cccc(C(F)(F)F)c3)c3ccc(N)cc3)CCCC2)[C@@H]1c1ccc(N)cc1
• InChI: InChI=1S/C50H57F6N7O5/c1-5-67-46(64)42(32(3)60-40-14-9-12-36(30-40)49(51,52)53)44(34-16-20-38(57)21-17-34)59-24-29-63(26-7-8-27-63)28-11-25-61-45(35-18-22-39(58)23-19-35)43(47(65)68-6-2)33(4)62(48(61)66)41-15-10-13-37(31-41)50(54,55)56/h9-10,12-23,30-31,44-45,59H,5-8,11,24-29,57-58H2,1-4H3/p+1/t44-,45-/m1/s1
• InChIKey: CCUDYRBFLKSEBU-GSFSDPDBSA-O
• XLogP: 9.99
• TPSA: 152.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.05
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CCC[N+]2(CCN[C@@H](/C(C(=O)OCC)=C(/C)Nc3cccc(C(F)(F)F)c3)c3ccc(N)cc3)CCCC2)[C@@H]1c1ccc(N)cc1.

What is the InChIKey of 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?

The InChIKey is CCUDYRBFLKSEBU-GSFSDPDBSA-O. The full InChI is InChI=1S/C50H57F6N7O5/c1-5-67-46(64)42(32(3)60-40-14-9-12-36(30-40)49(51,52)53)44(34-16-20-38(57)21-17-34)59-24-29-63(26-7-8-27-63)28-11-25-61-45(35-18-22-39(58)23-19-35)43(47(65)68-6-2)33(4)62(48(61)66)41-15-10-13-37(31-41)50(54,55)56/h9-10,12-23,30-31,44-45,59H,5-8,11,24-29,57-58H2,1-4H3/p+1/t44-,45-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 951.05 g/mol, XLogP of 9.99, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89068520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).