2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C27H26F3N5O2 — CID 56960485

About 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone

2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 56960485) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 56960485
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: Cc1ccc(C)c(C(O)C(=O)N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1
• InChI: InChI=1S/C27H26F3N5O2/c1-16-3-4-17(2)20(13-16)24(36)26(37)35-11-9-34(10-12-35)23-8-5-18(15-31-23)25-32-21-7-6-19(27(28,29)30)14-22(21)33-25/h3-8,13-15,24,36H,9-12H2,1-2H3,(H,32,33)
• InChIKey: GKEIQBSRUKAKPU-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 56960485) is 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone is Cc1ccc(C)c(C(O)C(=O)N2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is GKEIQBSRUKAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-16-3-4-17(2)20(13-16)24(36)26(37)35-11-9-34(10-12-35)23-8-5-18(15-31-23)25-32-21-7-6-19(27(28,29)30)14-22(21)33-25/h3-8,13-15,24,36H,9-12H2,1-2H3,(H,32,33).

What are the key properties of 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?

2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 509.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56960485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).