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

C34H35ClFN3O4 — CID 170279553

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

1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol (PubChem CID 170279553) has the molecular formula C34H35ClFN3O4 and a molecular weight of 604.12 g/mol. Its IUPAC name is 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol.

Molecular Properties

• Compound Name: 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
• PubChem CID: 170279553
• Molecular Formula: C34H35ClFN3O4
• Molecular Weight: 604.12 g/mol
• Exact Mass: 603.23
• IUPAC Name: 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
• SMILES: C=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C34H35ClFN3O4/c1-21(40)23-6-9-29-30(16-23)39(18-25-12-15-41-25)32(37-29)19-38-13-10-22(11-14-38)26-4-3-5-31-33(26)43-34(2,20-42-31)27-8-7-24(35)17-28(27)36/h3-9,16-17,22,25,40H,1,10-15,18-20H2,2H3/t25-,34?/m0/s1
• InChIKey: WASJHUVEXCXTIO-VOTTXDMFSA-N
• XLogP: 7.21
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.12
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
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 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol?

The IUPAC name of 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol (CID 170279553) is 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol.

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

The canonical SMILES for 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol is C=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)CO5)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is WASJHUVEXCXTIO-VOTTXDMFSA-N. The full InChI is InChI=1S/C34H35ClFN3O4/c1-21(40)23-6-9-29-30(16-23)39(18-25-12-15-41-25)32(37-29)19-38-13-10-22(11-14-38)26-4-3-5-31-33(26)43-34(2,20-42-31)27-8-7-24(35)17-28(27)36/h3-9,16-17,22,25,40H,1,10-15,18-20H2,2H3/t25-,34?/m0/s1.

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

1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol has a molecular weight of 604.12 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[3-(4-chloro-2-fluorophenyl)-3-methyl-2H-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol is sourced from PubChem (CID 170279553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).