2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid

C34H32F3N3O4 — CID 59411351

About 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid

2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid (PubChem CID 59411351) has the molecular formula C34H32F3N3O4 and a molecular weight of 603.64 g/mol. Its IUPAC name is 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid
• PubChem CID: 59411351
• Molecular Formula: C34H32F3N3O4
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.23
• IUPAC Name: 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid
• SMILES: CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2ccc(C(CC(C)C)C(=O)O)cc2)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C34H32F3N3O4/c1-20(2)16-29(32(42)43)25-12-10-24(11-13-25)19-39-31(26-14-8-23(18-38)9-15-26)30(22(4)41)21(3)40(33(39)44)28-7-5-6-27(17-28)34(35,36)37/h5-15,17,20,29,31H,16,19H2,1-4H3,(H,42,43)
• InChIKey: FNPDTEUJWMTUME-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid?

The IUPAC name of 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid (CID 59411351) is 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid?

The canonical SMILES for 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2ccc(C(CC(C)C)C(=O)O)cc2)C1c1ccc(C#N)cc1.

What is the InChIKey of 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid?

The InChIKey is FNPDTEUJWMTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O4/c1-20(2)16-29(32(42)43)25-12-10-24(11-13-25)19-39-31(26-14-8-23(18-38)9-15-26)30(22(4)41)21(3)40(33(39)44)28-7-5-6-27(17-28)34(35,36)37/h5-15,17,20,29,31H,16,19H2,1-4H3,(H,42,43).

What are the key properties of 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid?

2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid has a molecular weight of 603.64 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 59411351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).