2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide

C41H37ClF4N6O4 — CID 168678681

About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 168678681) has the molecular formula C41H37ClF4N6O4 and a molecular weight of 789.23 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 168678681
• Molecular Formula: C41H37ClF4N6O4
• Molecular Weight: 789.23 g/mol
• Exact Mass: 788.25
• IUPAC Name: 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3CC2CCO2)cc2c(C(F)(F)F)[nH]nc12
• InChI: InChI=1S/C41H37ClF4N6O4/c1-22-16-26(19-29-36(22)49-50-38(29)41(44,45)46)47-39(53)24-6-9-33-32(17-24)48-35(52(33)20-27-12-15-54-27)21-51-13-10-23(11-14-51)28-4-3-5-34-37(28)56-40(2,55-34)30-8-7-25(42)18-31(30)43/h3-9,16-19,23,27H,10-15,20-21H2,1-2H3,(H,47,53)(H,49,50)
• InChIKey: XUKSJMMMINITBG-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 106.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.23
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide (CID 168678681) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc5c4OC(C)(c4ccc(Cl)cc4F)O5)CC2)n3CC2CCO2)cc2c(C(F)(F)F)[nH]nc12.

What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is XUKSJMMMINITBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37ClF4N6O4/c1-22-16-26(19-29-36(22)49-50-38(29)41(44,45)46)47-39(53)24-6-9-33-32(17-24)48-35(52(33)20-27-12-15-54-27)21-51-13-10-23(11-14-51)28-4-3-5-34-37(28)56-40(2,55-34)30-8-7-25(42)18-31(30)43/h3-9,16-19,23,27H,10-15,20-21H2,1-2H3,(H,47,53)(H,49,50).

What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide?

2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 789.23 g/mol, XLogP of 9.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]piperidin-1-yl]methyl]-N-[7-methyl-3-(trifluoromethyl)-2H-indazol-5-yl]-1-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).