2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

C35H37ClFN3O4 — CID 170279583

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 170279583) has the molecular formula C35H37ClFN3O4 and a molecular weight of 618.15 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
• PubChem CID: 170279583
• Molecular Formula: C35H37ClFN3O4
• Molecular Weight: 618.15 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
• SMILES: C=C(OC)c1ccc2nc(CN3CCC(c4cccc5c4OCC(C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H37ClFN3O4/c1-22(41-3)24-7-10-30-31(17-24)40(19-26-13-16-42-26)33(38-30)20-39-14-11-23(12-15-39)27-5-4-6-32-34(27)43-21-35(2,44-32)28-9-8-25(36)18-29(28)37/h4-10,17-18,23,26H,1,11-16,19-21H2,2-3H3/t26-,35?/m0/s1
• InChIKey: VDNJYDQKOLEYMS-HJYWNDIWSA-N
• XLogP: 7.30
• TPSA: 57.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.15
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 170279583) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is C=C(OC)c1ccc2nc(CN3CCC(c4cccc5c4OCC(C)(c4ccc(Cl)cc4F)O5)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

The InChIKey is VDNJYDQKOLEYMS-HJYWNDIWSA-N. The full InChI is InChI=1S/C35H37ClFN3O4/c1-22(41-3)24-7-10-30-31(17-24)40(19-26-13-16-42-26)33(38-30)20-39-14-11-23(12-15-39)27-5-4-6-32-34(27)43-21-35(2,44-32)28-9-8-25(36)18-29(28)37/h4-10,17-18,23,26H,1,11-16,19-21H2,2-3H3/t26-,35?/m0/s1.

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 618.15 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-6-(1-methoxyethenyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 170279583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).