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

C24H27F3N8O2 — CID 129246110

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

3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129246110) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-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-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129246110
• Molecular Formula: C24H27F3N8O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1c(C2=CN(C)NO2)ccc2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc12
• InChI: InChI=1S/C24H27F3N8O2/c1-15-17(19-14-33(2)32-37-19)3-4-18-22(15)31-23(29-18)30-20-11-16(5-6-28-20)13-34-7-9-35(10-8-34)21(36)12-24(25,26)27/h3-6,11,14,32H,7-10,12-13H2,1-2H3,(H2,28,29,30,31)
• InChIKey: VHBAXXLJSRUUDY-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-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-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129246110) is 3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-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-[[4-methyl-5-(3-methyl-2H-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-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is Cc1c(C2=CN(C)NO2)ccc2[nH]c(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)nc12.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is VHBAXXLJSRUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-15-17(19-14-33(2)32-37-19)3-4-18-22(15)31-23(29-18)30-20-11-16(5-6-28-20)13-34-7-9-35(10-8-34)21(36)12-24(25,26)27/h3-6,11,14,32H,7-10,12-13H2,1-2H3,(H2,28,29,30,31).

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

3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 516.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-1-[4-[[2-[[4-methyl-5-(3-methyl-2H-oxadiazol-5-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129246110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).