2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol

C34H33FN4O — CID 164884019

About 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol

2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol (PubChem CID 164884019) has the molecular formula C34H33FN4O and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol.

Molecular Properties

• Compound Name: 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
• PubChem CID: 164884019
• Molecular Formula: C34H33FN4O
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.26
• IUPAC Name: 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol
• SMILES: CN1CCC(c2ccc(-c3ccc4c(c3)CN(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
• InChI: InChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37)
• InChIKey: HJICFRKVLBLQKX-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 55.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol (CID 164884019) is 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol.

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

The canonical SMILES for 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol is CN1CCC(c2ccc(-c3ccc4c(c3)CN(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.

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

The InChIKey is HJICFRKVLBLQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4O/c1-38-16-14-24(15-17-38)22-6-8-23(9-7-22)25-10-11-26-20-39(21-27(26)18-25)33(29-19-28(35)12-13-32(29)40)34-36-30-4-2-3-5-31(30)37-34/h2-13,18-19,24,33,40H,14-17,20-21H2,1H3,(H,36,37).

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

2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol has a molecular weight of 532.66 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1H-benzimidazol-2-yl-[5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-dihydroisoindol-2-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 164884019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).