3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C26H26F3N7O2 — CID 161287500

About 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 161287500) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 161287500
• Molecular Formula: C26H26F3N7O2
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.21
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: COc1nccc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C26H26F3N7O2/c1-38-25-31-7-5-20(34-25)18-2-3-21-22(13-18)33-23(32-21)14-19-12-17(4-6-30-19)16-35-8-10-36(11-9-35)24(37)15-26(27,28)29/h2-7,12-13H,8-11,14-16H2,1H3,(H,32,33)
• InChIKey: VFXJEFDQPSRSJA-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 161287500) is 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is COc1nccc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is VFXJEFDQPSRSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-38-25-31-7-5-20(34-25)18-2-3-21-22(13-18)33-23(32-21)14-19-12-17(4-6-30-19)16-35-8-10-36(11-9-35)24(37)15-26(27,28)29/h2-7,12-13H,8-11,14-16H2,1H3,(H,32,33).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 525.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-(2-methoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 161287500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).