2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole

C33H31F3N6O5S2 — CID 121392494

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole (PubChem CID 121392494) has the molecular formula C33H31F3N6O5S2 and a molecular weight of 712.78 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole
• PubChem CID: 121392494
• Molecular Formula: C33H31F3N6O5S2
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.17
• IUPAC Name: 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole
• SMILES: COc1c(C)cnc(CS(=O)c2nc3c(OCc4ccc5nc(S(=O)Cc6nccc(OCC(F)(F)F)c6C)[nH]c5c4)cccc3[nH]2)c1C
• InChI: InChI=1S/C33H31F3N6O5S2/c1-18-13-38-26(20(3)30(18)45-4)16-49(44)32-40-23-6-5-7-28(29(23)42-32)46-14-21-8-9-22-24(12-21)41-31(39-22)48(43)15-25-19(2)27(10-11-37-25)47-17-33(34,35)36/h5-13H,14-17H2,1-4H3,(H,39,41)(H,40,42)
• InChIKey: LMLJPFYJBDRCMZ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole?

The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole (CID 121392494) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole.

What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole?

The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole is COc1c(C)cnc(CS(=O)c2nc3c(OCc4ccc5nc(S(=O)Cc6nccc(OCC(F)(F)F)c6C)[nH]c5c4)cccc3[nH]2)c1C.

What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole?

The InChIKey is LMLJPFYJBDRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O5S2/c1-18-13-38-26(20(3)30(18)45-4)16-49(44)32-40-23-6-5-7-28(29(23)42-32)46-14-21-8-9-22-24(12-21)41-31(39-22)48(43)15-25-19(2)27(10-11-37-25)47-17-33(34,35)36/h5-13H,14-17H2,1-4H3,(H,39,41)(H,40,42).

What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole?

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole has a molecular weight of 712.78 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-3H-benzimidazol-5-yl]methoxy]-1H-benzimidazole is sourced from PubChem (CID 121392494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).