but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)

C62H68F2N6O8 — CID 173396798

About but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)

but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol) (PubChem CID 173396798) has the molecular formula C62H68F2N6O8 and a molecular weight of 1063.26 g/mol. Its IUPAC name is but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol).

Molecular Properties

• Compound Name: but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)
• PubChem CID: 173396798
• Molecular Formula: C62H68F2N6O8
• Molecular Weight: 1063.26 g/mol
• Exact Mass: 1062.51
• IUPAC Name: but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)
• SMILES: COc1ccccc1CCN1CCC(Cc2nc3cc(O)ccc3n2Cc2ccc(F)cc2)CC1.COc1ccccc1CCN1CCC(Cc2nc3cc(O)ccc3n2Cc2ccc(F)cc2)CC1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/2C29H32FN3O2.C4H4O4/c2*1-35-28-5-3-2-4-23(28)14-17-32-15-12-21(13-16-32)18-29-31-26-19-25(34)10-11-27(26)33(29)20-22-6-8-24(30)9-7-22;5-3(6)1-2-4(7)8/h2*2-11,19,21,34H,12-18,20H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: FFLLJTRJCJXQMZ-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 175.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.26
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)?

The IUPAC name of but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol) (CID 173396798) is but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol).

What is the SMILES notation for but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)?

The canonical SMILES for but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol) is COc1ccccc1CCN1CCC(Cc2nc3cc(O)ccc3n2Cc2ccc(F)cc2)CC1.COc1ccccc1CCN1CCC(Cc2nc3cc(O)ccc3n2Cc2ccc(F)cc2)CC1.O=C(O)C=CC(=O)O.

What is the InChIKey of but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)?

The InChIKey is FFLLJTRJCJXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32FN3O2.C4H4O4/c2*1-35-28-5-3-2-4-23(28)14-17-32-15-12-21(13-16-32)18-29-31-26-19-25(34)10-11-27(26)33(29)20-22-6-8-24(30)9-7-22;5-3(6)1-2-4(7)8/h2*2-11,19,21,34H,12-18,20H2,1H3;1-2H,(H,5,6)(H,7,8).

What are the key properties of but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol)?

but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol) has a molecular weight of 1063.26 g/mol, XLogP of 10.58, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-enedioic acid;bis(1-[(4-fluorophenyl)methyl]-2-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]benzimidazol-5-ol) is sourced from PubChem (CID 173396798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).