[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol

C30H32ClFN4O5 — CID 146651786

About [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol

[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol (PubChem CID 146651786) has the molecular formula C30H32ClFN4O5 and a molecular weight of 583.06 g/mol. Its IUPAC name is [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol.

Molecular Properties

• Compound Name: [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol
• PubChem CID: 146651786
• Molecular Formula: C30H32ClFN4O5
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.20
• IUPAC Name: [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol
• SMILES: COCCn1c(CN2CCN(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(O)O)cc21
• InChI: InChI=1S/C30H32ClFN4O5/c1-30(21-8-7-20(31)17-22(21)32)40-26-5-3-4-24(28(26)41-30)35-12-10-34(11-13-35)18-27-33-23-9-6-19(29(37)38)16-25(23)36(27)14-15-39-2/h3-9,16-17,29,37-38H,10-15,18H2,1-2H3
• InChIKey: ACPPRUWAXGKERU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 92.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol (CID 146651786) is [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol.

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

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

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

The InChIKey is ACPPRUWAXGKERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O5/c1-30(21-8-7-20(31)17-22(21)32)40-26-5-3-4-24(28(26)41-30)35-12-10-34(11-13-35)18-27-33-23-9-6-19(29(37)38)16-25(23)36(27)14-15-39-2/h3-9,16-17,29,37-38H,10-15,18H2,1-2H3.

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

[2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol has a molecular weight of 583.06 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazol-5-yl]methanediol is sourced from PubChem (CID 146651786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).