2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C27H28F6IN3O3 — CID 177304098

About 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 177304098) has the molecular formula C27H28F6IN3O3 and a molecular weight of 683.43 g/mol. Its IUPAC name is 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
• PubChem CID: 177304098
• Molecular Formula: C27H28F6IN3O3
• Molecular Weight: 683.43 g/mol
• Exact Mass: 683.11
• IUPAC Name: 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
• SMILES: CC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(C(F)(F)F)c3c(ncn3C3CC(C)(O)C3)c2I)N1
• InChI: InChI=1S/C27H28F6IN3O3/c1-14-8-25(39,15-3-5-16(6-4-15)26(28,29)30)9-17(36-14)12-40-20-7-19(27(31,32)33)23-22(21(20)34)35-13-37(23)18-10-24(2,38)11-18/h3-7,13-14,17-18,36,38-39H,8-12H2,1-2H3
• InChIKey: XRILIDMQAHUDOE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 79.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.43
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?

The IUPAC name of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 177304098) is 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

What is the SMILES notation for 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?

The canonical SMILES for 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is CC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(C(F)(F)F)c3c(ncn3C3CC(C)(O)C3)c2I)N1.

What is the InChIKey of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?

The InChIKey is XRILIDMQAHUDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6IN3O3/c1-14-8-25(39,15-3-5-16(6-4-15)26(28,29)30)9-17(36-14)12-40-20-7-19(27(31,32)33)23-22(21(20)34)35-13-37(23)18-10-24(2,38)11-18/h3-7,13-14,17-18,36,38-39H,8-12H2,1-2H3.

What are the key properties of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?

2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 683.43 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-hydroxy-3-methylcyclobutyl)-4-iodo-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 177304098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).