[3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H25F3N4O4 — CID 68849331

About [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 68849331) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 68849331
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: COc1cccc(CCC2=C(C(=O)OCc3cccc(C(F)(F)F)c3)C(c3ccc4nc[nH]c4c3)NC(=O)N2)c1
• InChI: InChI=1S/C29H25F3N4O4/c1-39-21-7-3-4-17(13-21)8-10-23-25(27(37)40-15-18-5-2-6-20(12-18)29(30,31)32)26(36-28(38)35-23)19-9-11-22-24(14-19)34-16-33-22/h2-7,9,11-14,16,26H,8,10,15H2,1H3,(H,33,34)(H2,35,36,38)
• InChIKey: AUJSMBRNRWZBMJ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 105.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 68849331) is [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(CCC2=C(C(=O)OCc3cccc(C(F)(F)F)c3)C(c3ccc4nc[nH]c4c3)NC(=O)N2)c1.

What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is AUJSMBRNRWZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-39-21-7-3-4-17(13-21)8-10-23-25(27(37)40-15-18-5-2-6-20(12-18)29(30,31)32)26(36-28(38)35-23)19-9-11-22-24(14-19)34-16-33-22/h2-7,9,11-14,16,26H,8,10,15H2,1H3,(H,33,34)(H2,35,36,38).

What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

[3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 550.54 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)phenyl]methyl 4-(3H-benzimidazol-5-yl)-6-[2-(3-methoxyphenyl)ethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 68849331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).