3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

C26H29F3N8O2 — CID 129245842

About 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245842) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245842
• Molecular Formula: C26H29F3N8O2
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.24
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
• InChI: InChI=1S/C26H29F3N8O2/c1-16(2)11-22-33-24(39-35-22)18-3-4-19-20(13-18)32-25(31-19)34-21-12-17(5-6-30-21)15-36-7-9-37(10-8-36)23(38)14-26(27,28)29/h3-6,12-13,16H,7-11,14-15H2,1-2H3,(H2,30,31,32,34)
• InChIKey: UDQFLASTRAMKLW-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 116.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245842) is 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CC(C)Cc1noc(-c2ccc3nc(Nc4cc(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-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is UDQFLASTRAMKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-16(2)11-22-33-24(39-35-22)18-3-4-19-20(13-18)32-25(31-19)34-21-12-17(5-6-30-21)15-36-7-9-37(10-8-36)23(38)14-26(27,28)29/h3-6,12-13,16H,7-11,14-15H2,1-2H3,(H2,30,31,32,34).

What are the key properties of 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 542.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[6-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).