(2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate

C31H26F3N5O4 — CID 87907089

About (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate

(2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate (PubChem CID 87907089) has the molecular formula C31H26F3N5O4 and a molecular weight of 589.57 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate
• PubChem CID: 87907089
• Molecular Formula: C31H26F3N5O4
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.19
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate
• SMILES: Cc1ccc(C(CC(=O)OC(=O)C(F)(F)F)n2cc(C)c(NCc3ccc(-c4nc5ccccc5[nH]4)cc3)nc2=O)cc1
• InChI: InChI=1S/C31H26F3N5O4/c1-18-7-11-21(12-8-18)25(15-26(40)43-29(41)31(32,33)34)39-17-19(2)27(38-30(39)42)35-16-20-9-13-22(14-10-20)28-36-23-5-3-4-6-24(23)37-28/h3-14,17,25H,15-16H2,1-2H3,(H,36,37)(H,35,38,42)
• InChIKey: BQNWHGOKHNOGMP-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate (CID 87907089) is (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate is Cc1ccc(C(CC(=O)OC(=O)C(F)(F)F)n2cc(C)c(NCc3ccc(-c4nc5ccccc5[nH]4)cc3)nc2=O)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate?

The InChIKey is BQNWHGOKHNOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O4/c1-18-7-11-21(12-8-18)25(15-26(40)43-29(41)31(32,33)34)39-17-19(2)27(38-30(39)42)35-16-20-9-13-22(14-10-20)28-36-23-5-3-4-6-24(23)37-28/h3-14,17,25H,15-16H2,1-2H3,(H,36,37)(H,35,38,42).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate?

(2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate has a molecular weight of 589.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-5-methyl-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 87907089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).