2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol

C34H32F2N4O2 — CID 167266087

About 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol

2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol (PubChem CID 167266087) has the molecular formula C34H32F2N4O2 and a molecular weight of 566.65 g/mol. Its IUPAC name is 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol.

Molecular Properties

• Compound Name: 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol
• PubChem CID: 167266087
• Molecular Formula: C34H32F2N4O2
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol
• SMILES: CN1CCC(c2ccc(-c3ccc4c(c3)C(O)N(C(c3nc5c(F)cccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
• InChI: InChI=1S/C34H32F2N4O2/c1-39-15-13-22(14-16-39)20-5-7-21(8-6-20)23-9-10-24-19-40(34(42)26(24)17-23)32(27-18-25(35)11-12-30(27)41)33-37-29-4-2-3-28(36)31(29)38-33/h2-12,17-18,22,32,34,41-42H,13-16,19H2,1H3,(H,37,38)
• InChIKey: ISMRHPGXGLLUBV-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 75.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol?

The IUPAC name of 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol (CID 167266087) is 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol.

What is the SMILES notation for 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol?

The canonical SMILES for 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol is CN1CCC(c2ccc(-c3ccc4c(c3)C(O)N(C(c3nc5c(F)cccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.

What is the InChIKey of 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol?

The InChIKey is ISMRHPGXGLLUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O2/c1-39-15-13-22(14-16-39)20-5-7-21(8-6-20)23-9-10-24-19-40(34(42)26(24)17-23)32(27-18-25(35)11-12-30(27)41)33-37-29-4-2-3-28(36)31(29)38-33/h2-12,17-18,22,32,34,41-42H,13-16,19H2,1H3,(H,37,38).

What are the key properties of 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol?

2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol has a molecular weight of 566.65 g/mol, XLogP of 6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluoro-1H-benzimidazol-2-yl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 167266087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).