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

C29H22F3N3O4 — CID 11421256

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

4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 11421256) has the molecular formula C29H22F3N3O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
• PubChem CID: 11421256
• Molecular Formula: C29H22F3N3O4
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid
• SMILES: CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2ccc(C(=O)O)cc2)[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H22F3N3O4/c1-17-25(18(2)36)26(21-10-6-19(15-33)7-11-21)34(16-20-8-12-22(13-9-20)27(37)38)28(39)35(17)24-5-3-4-23(14-24)29(30,31)32/h3-14,26H,16H2,1-2H3,(H,37,38)/t26-/m1/s1
• InChIKey: YYOAVVOBHUUWHZ-AREMUKBSSA-N
• XLogP: 6.32
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid (CID 11421256) is 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid is CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(Cc2ccc(C(=O)O)cc2)[C@@H]1c1ccc(C#N)cc1.

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

The InChIKey is YYOAVVOBHUUWHZ-AREMUKBSSA-N. The full InChI is InChI=1S/C29H22F3N3O4/c1-17-25(18(2)36)26(21-10-6-19(15-33)7-11-21)34(16-20-8-12-22(13-9-20)27(37)38)28(39)35(17)24-5-3-4-23(14-24)29(30,31)32/h3-14,26H,16H2,1-2H3,(H,37,38)/t26-/m1/s1.

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

4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 533.51 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-5-acetyl-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 11421256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).