methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate

C33H36ClFN4O4 — CID 146609018

About methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate

methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate (PubChem CID 146609018) has the molecular formula C33H36ClFN4O4 and a molecular weight of 607.13 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
• PubChem CID: 146609018
• Molecular Formula: C33H36ClFN4O4
• Molecular Weight: 607.13 g/mol
• Exact Mass: 606.24
• IUPAC Name: methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)n(CCN(C)C)c2c1
• InChI: InChI=1S/C33H36ClFN4O4/c1-33(25-10-9-23(34)19-26(25)35)42-29-7-5-6-24(31(29)43-33)21-12-14-38(15-13-21)20-30-36-27-11-8-22(32(40)41-4)18-28(27)39(30)17-16-37(2)3/h5-11,18-19,21H,12-17,20H2,1-4H3
• InChIKey: VKQDPLMSLFBAFS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 69.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.13
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate (CID 146609018) is methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC3)n(CCN(C)C)c2c1.

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

The InChIKey is VKQDPLMSLFBAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN4O4/c1-33(25-10-9-23(34)19-26(25)35)42-29-7-5-6-24(31(29)43-33)21-12-14-38(15-13-21)20-30-36-27-11-8-22(32(40)41-4)18-28(27)39(30)17-16-37(2)3/h5-11,18-19,21H,12-17,20H2,1-4H3.

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

methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate has a molecular weight of 607.13 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 146609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).