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

C28H30F3N7O2 — CID 161046713

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

3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 161046713) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-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-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 161046713
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)Oc1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C28H30F3N7O2/c1-18(2)40-26-14-23(33-17-34-26)20-3-4-22-24(12-20)36-25(35-22)13-21-11-19(5-6-32-21)16-37-7-9-38(10-8-37)27(39)15-28(29,30)31/h3-6,11-12,14,17-18H,7-10,13,15-16H2,1-2H3,(H,35,36)
• InChIKey: UBPAJKAWQRTVKG-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.39
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-(6-propan-2-yloxypyrimidin-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-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 161046713) is 3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-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-(6-propan-2-yloxypyrimidin-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-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CC(C)Oc1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1.

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

The InChIKey is UBPAJKAWQRTVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-18(2)40-26-14-23(33-17-34-26)20-3-4-22-24(12-20)36-25(35-22)13-21-11-19(5-6-32-21)16-37-7-9-38(10-8-37)27(39)15-28(29,30)31/h3-6,11-12,14,17-18H,7-10,13,15-16H2,1-2H3,(H,35,36).

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

3,3,3-trifluoro-1-[4-[[2-[[6-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 553.59 g/mol, XLogP of 4.39, 8 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-(6-propan-2-yloxypyrimidin-4-yl)-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 161046713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).