(2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C32H29ClF4N4O6 — CID 153295683

About (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

(2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 153295683) has the molecular formula C32H29ClF4N4O6 and a molecular weight of 677.05 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 153295683
• Molecular Formula: C32H29ClF4N4O6
• Molecular Weight: 677.05 g/mol
• Exact Mass: 676.17
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(CN2CCN(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)OC(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C32H29ClF4N4O6/c1-31(21-8-7-20(33)17-22(21)34)46-26-5-3-4-24(28(26)47-31)40-12-10-39(11-13-40)18-27-38-23-9-6-19(16-25(23)41(27)14-15-44-2)29(42)45-30(43)32(35,36)37/h3-9,16-17H,10-15,18H2,1-2H3
• InChIKey: RDQYRVCFBHHGHE-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 95.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.05
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 153295683) is (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(CN2CCN(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)OC(=O)C(F)(F)F)cc21.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is RDQYRVCFBHHGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF4N4O6/c1-31(21-8-7-20(33)17-22(21)34)46-26-5-3-4-24(28(26)47-31)40-12-10-39(11-13-40)18-27-38-23-9-6-19(16-25(23)41(27)14-15-44-2)29(42)45-30(43)32(35,36)37/h3-9,16-17H,10-15,18H2,1-2H3.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

(2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 677.05 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 153295683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).