2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C38H43FN2O7 — CID 143299139

About 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 143299139) has the molecular formula C38H43FN2O7 and a molecular weight of 658.77 g/mol. Its IUPAC name is 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 143299139
• Molecular Formula: C38H43FN2O7
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.31
• IUPAC Name: 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CN1CN(c2ccccc2)C(c2ccc(-c3ccc(C4OC(CO)C(O)C(O)C4O)cc3)cc2O)C1CCCC(O)c1ccc(F)cc1
• InChI: InChI=1S/C38H43FN2O7/c1-40-22-41(28-6-3-2-4-7-28)34(30(40)8-5-9-31(43)24-14-17-27(39)18-15-24)29-19-16-26(20-32(29)44)23-10-12-25(13-11-23)38-37(47)36(46)35(45)33(21-42)48-38/h2-4,6-7,10-20,30-31,33-38,42-47H,5,8-9,21-22H2,1H3
• InChIKey: FELMEPSTJYMTNA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 137.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 143299139) is 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN1CN(c2ccccc2)C(c2ccc(-c3ccc(C4OC(CO)C(O)C(O)C4O)cc3)cc2O)C1CCCC(O)c1ccc(F)cc1.

What is the InChIKey of 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FELMEPSTJYMTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN2O7/c1-40-22-41(28-6-3-2-4-7-28)34(30(40)8-5-9-31(43)24-14-17-27(39)18-15-24)29-19-16-26(20-32(29)44)23-10-12-25(13-11-23)38-37(47)36(46)35(45)33(21-42)48-38/h2-4,6-7,10-20,30-31,33-38,42-47H,5,8-9,21-22H2,1H3.

What are the key properties of 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 658.77 g/mol, XLogP of 4.44, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[5-[4-(4-fluorophenyl)-4-hydroxybutyl]-1-methyl-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 143299139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).