ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C55H55F6N7O6 — CID 143271554

About ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 143271554) has the molecular formula C55H55F6N7O6 and a molecular weight of 1024.08 g/mol. Its IUPAC name is ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 143271554
• Molecular Formula: C55H55F6N7O6
• Molecular Weight: 1024.08 g/mol
• Exact Mass: 1023.41
• IUPAC Name: ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• SMILES: C#Cc1ccc(C2C(C(=O)OCC)=C(C)N(c3cccc(C(F)(F)F)c3)C(=O)N2CCCN2CCN(CCCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(C)=C(C(=O)OCC)C3c3ccc(C#N)cc3)CC2)cc1
• InChI: InChI=1S/C55H55F6N7O6/c1-6-38-17-21-40(22-18-38)48-46(50(69)73-7-2)36(4)67(44-15-9-13-42(33-44)54(56,57)58)52(71)65(48)27-11-25-63-29-31-64(32-30-63)26-12-28-66-49(41-23-19-39(35-62)20-24-41)47(51(70)74-8-3)37(5)68(53(66)72)45-16-10-14-43(34-45)55(59,60)61/h1,9-10,13-24,33-34,48-49H,7-8,11-12,25-32H2,2-5H3
• InChIKey: DIXVLDCNPQRVBB-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 129.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.08
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 143271554) is ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is C#Cc1ccc(C2C(C(=O)OCC)=C(C)N(c3cccc(C(F)(F)F)c3)C(=O)N2CCCN2CCN(CCCN3C(=O)N(c4cccc(C(F)(F)F)c4)C(C)=C(C(=O)OCC)C3c3ccc(C#N)cc3)CC2)cc1.

What is the InChIKey of ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

The InChIKey is DIXVLDCNPQRVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55F6N7O6/c1-6-38-17-21-40(22-18-38)48-46(50(69)73-7-2)36(4)67(44-15-9-13-42(33-44)54(56,57)58)52(71)65(48)27-11-25-63-29-31-64(32-30-63)26-12-28-66-49(41-23-19-39(35-62)20-24-41)47(51(70)74-8-3)37(5)68(53(66)72)45-16-10-14-43(34-45)55(59,60)61/h1,9-10,13-24,33-34,48-49H,7-8,11-12,25-32H2,2-5H3.

What are the key properties of ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?

ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 1024.08 g/mol, XLogP of 10.32, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[4-[3-[4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]propyl]piperazin-1-yl]propyl]-4-(4-ethynylphenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 143271554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).