2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide

C29H25F4N7O4 — CID 42605737

About 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide

2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide (PubChem CID 42605737) has the molecular formula C29H25F4N7O4 and a molecular weight of 611.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide
• PubChem CID: 42605737
• Molecular Formula: C29H25F4N7O4
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.19
• IUPAC Name: 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide
• SMILES: COc1ccc(Cn2c(NCCn3c(NC(=O)C(F)(F)F)nc4ccccc43)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
• InChI: InChI=1S/C29H25F4N7O4/c1-44-21-12-8-19(9-13-21)16-39-25(37-27(42)40(28(39)43)17-18-6-10-20(30)11-7-18)34-14-15-38-23-5-3-2-4-22(23)35-26(38)36-24(41)29(31,32)33/h2-13H,14-17H2,1H3,(H,34,37,42)(H,35,36,41)
• InChIKey: XXNVZRNVNZKIJP-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 125.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide (CID 42605737) is 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide is COc1ccc(Cn2c(NCCn3c(NC(=O)C(F)(F)F)nc4ccccc43)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.

What is the InChIKey of 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide?

The InChIKey is XXNVZRNVNZKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7O4/c1-44-21-12-8-19(9-13-21)16-39-25(37-27(42)40(28(39)43)17-18-6-10-20(30)11-7-18)34-14-15-38-23-5-3-2-4-22(23)35-26(38)36-24(41)29(31,32)33/h2-13H,14-17H2,1H3,(H,34,37,42)(H,35,36,41).

What are the key properties of 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide?

2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide has a molecular weight of 611.56 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[1-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 42605737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).