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

C27H32F3N9O — CID 129245197

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

3,3,3-trifluoro-1-[4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 129245197) has the molecular formula C27H32F3N9O and a molecular weight of 555.61 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 129245197
• Molecular Formula: C27H32F3N9O
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.27
• IUPAC Name: 3,3,3-trifluoro-1-[4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
• SMILES: CC(C)Cc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n(C)n1
• InChI: InChI=1S/C27H32F3N9O/c1-17(2)12-23-34-25(37(3)36-23)19-4-5-20-21(14-19)33-26(32-20)35-22-13-18(6-7-31-22)16-38-8-10-39(11-9-38)24(40)15-27(28,29)30/h4-7,13-14,17H,8-12,15-16H2,1-3H3,(H2,31,32,33,35)
• InChIKey: FNKSOJUAARLEDB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 107.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.29
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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one (CID 129245197) is 3,3,3-trifluoro-1-[4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is CC(C)Cc1nc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n(C)n1.

What is the InChIKey of 3,3,3-trifluoro-1-[4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is FNKSOJUAARLEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O/c1-17(2)12-23-34-25(37(3)36-23)19-4-5-20-21(14-19)33-26(32-20)35-22-13-18(6-7-31-22)16-38-8-10-39(11-9-38)24(40)15-27(28,29)30/h4-7,13-14,17H,8-12,15-16H2,1-3H3,(H2,31,32,33,35).

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

3,3,3-trifluoro-1-[4-[[2-[[6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 555.61 g/mol, XLogP of 4.29, 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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129245197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).