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

C28H30F3N7O2 — CID 129245393

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

3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245393) 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-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245393
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)Oc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
• InChI: InChI=1S/C28H30F3N7O2/c1-18(2)40-24-16-32-7-6-21(24)20-3-4-22-23(14-20)35-27(34-22)36-25-13-19(5-8-33-25)17-37-9-11-38(12-10-37)26(39)15-28(29,30)31/h3-8,13-14,16,18H,9-12,15,17H2,1-2H3,(H2,33,34,35,36)
• InChIKey: OSIFMCXIJPYUEQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245393) is 3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CC(C)Oc1cnccc1-c1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1.

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

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

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

3,3,3-trifluoro-1-[4-[[2-[[6-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 553.59 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 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-(3-propan-2-yloxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).