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

C58H58F6N10O8 — CID 11665296

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

ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 11665296) has the molecular formula C58H58F6N10O8 and a molecular weight of 1137.15 g/mol. Its IUPAC name is ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
• PubChem CID: 11665296
• Molecular Formula: C58H58F6N10O8
• Molecular Weight: 1137.15 g/mol
• Exact Mass: 1136.43
• IUPAC Name: ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-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(CC(=O)N2CCN(CCN3CCN(C(=O)CN4C(=O)N(c5cccc(C(F)(F)F)c5)C(C)=C(C(=O)OCC)[C@H]4c4ccc(C#N)cc4)CC3)CC2)[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C58H58F6N10O8/c1-5-81-53(77)49-37(3)73(45-11-7-9-43(31-45)57(59,60)61)55(79)71(51(49)41-17-13-39(33-65)14-18-41)35-47(75)69-27-23-67(24-28-69)21-22-68-25-29-70(30-26-68)48(76)36-72-52(42-19-15-40(34-66)16-20-42)50(54(78)82-6-2)38(4)74(56(72)80)46-12-8-10-44(32-46)58(62,63)64/h7-20,31-32,51-52H,5-6,21-30,35-36H2,1-4H3/t51-,52-/m1/s1
• InChIKey: LIVCWMVTGKOKLB-YWSWRHJRSA-N
• XLogP: 8.10
• TPSA: 194.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.15
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 11665296) is ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-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(CC(=O)N2CCN(CCN3CCN(C(=O)CN4C(=O)N(c5cccc(C(F)(F)F)c5)C(C)=C(C(=O)OCC)[C@H]4c4ccc(C#N)cc4)CC3)CC2)[C@@H]1c1ccc(C#N)cc1.

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

The InChIKey is LIVCWMVTGKOKLB-YWSWRHJRSA-N. The full InChI is InChI=1S/C58H58F6N10O8/c1-5-81-53(77)49-37(3)73(45-11-7-9-43(31-45)57(59,60)61)55(79)71(51(49)41-17-13-39(33-65)14-18-41)35-47(75)69-27-23-67(24-28-69)21-22-68-25-29-70(30-26-68)48(76)36-72-52(42-19-15-40(34-66)16-20-42)50(54(78)82-6-2)38(4)74(56(72)80)46-12-8-10-44(32-46)58(62,63)64/h7-20,31-32,51-52H,5-6,21-30,35-36H2,1-4H3/t51-,52-/m1/s1.

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

ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 1137.15 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(4-cyanophenyl)-3-[2-[4-[2-[4-[2-[(4R)-4-(4-cyanophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]acetyl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 11665296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).