2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C35H37Cl2N7O3 — CID 164601782

About 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601782) has the molecular formula C35H37Cl2N7O3 and a molecular weight of 674.63 g/mol. Its IUPAC name is 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601782
• Molecular Formula: C35H37Cl2N7O3
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.23
• IUPAC Name: 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCN1C(Cn2c(CN3CCC(C#N)(Cc4ccnc(COc5ccc(Cl)cc5Cl)c4)CC3)nc3ccc(C(=O)O)cc32)=CNC1C
• InChI: InChI=1S/C35H37Cl2N7O3/c1-3-43-23(2)40-18-28(43)19-44-31-15-25(34(45)46)4-6-30(31)41-33(44)20-42-12-9-35(22-38,10-13-42)17-24-8-11-39-27(14-24)21-47-32-7-5-26(36)16-29(32)37/h4-8,11,14-16,18,23,40H,3,9-10,12-13,17,19-21H2,1-2H3,(H,45,46)
• InChIKey: YHYKYQANHVCQGS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 164601782) is 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCN1C(Cn2c(CN3CCC(C#N)(Cc4ccnc(COc5ccc(Cl)cc5Cl)c4)CC3)nc3ccc(C(=O)O)cc32)=CNC1C.

What is the InChIKey of 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is YHYKYQANHVCQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2N7O3/c1-3-43-23(2)40-18-28(43)19-44-31-15-25(34(45)46)4-6-30(31)41-33(44)20-42-12-9-35(22-38,10-13-42)17-24-8-11-39-27(14-24)21-47-32-7-5-26(36)16-29(32)37/h4-8,11,14-16,18,23,40H,3,9-10,12-13,17,19-21H2,1-2H3,(H,45,46).

What are the key properties of 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 674.63 g/mol, XLogP of 6.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyano-4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethyl-2-methyl-1,2-dihydroimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).