3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide

C35H38F2IN3O2 — CID 162152677

About 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide

3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide (PubChem CID 162152677) has the molecular formula C35H38F2IN3O2 and a molecular weight of 697.61 g/mol. Its IUPAC name is 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
• PubChem CID: 162152677
• Molecular Formula: C35H38F2IN3O2
• Molecular Weight: 697.61 g/mol
• Exact Mass: 697.20
• IUPAC Name: 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide
• SMILES: Cc1cc(CCN(C)Cc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1
• InChI: InChI=1S/C35H38F2IN3O2/c1-24-13-26(11-12-41(2)23-25-7-4-3-5-8-25)15-29(14-24)35(43)40-33(19-28-16-30(36)20-31(37)17-28)34(42)22-39-21-27-9-6-10-32(38)18-27/h3-10,13-18,20,33-34,39,42H,11-12,19,21-23H2,1-2H3,(H,40,43)/t33-,34+/m0/s1
• InChIKey: WZCQEJBWCJLTST-SZAHLOSFSA-N
• XLogP: 6.04
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide?

The IUPAC name of 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide (CID 162152677) is 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide.

What is the SMILES notation for 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide?

The canonical SMILES for 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide is Cc1cc(CCN(C)Cc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1.

What is the InChIKey of 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide?

The InChIKey is WZCQEJBWCJLTST-SZAHLOSFSA-N. The full InChI is InChI=1S/C35H38F2IN3O2/c1-24-13-26(11-12-41(2)23-25-7-4-3-5-8-25)15-29(14-24)35(43)40-33(19-28-16-30(36)20-31(37)17-28)34(42)22-39-21-27-9-6-10-32(38)18-27/h3-10,13-18,20,33-34,39,42H,11-12,19,21-23H2,1-2H3,(H,40,43)/t33-,34+/m0/s1.

What are the key properties of 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide?

3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide has a molecular weight of 697.61 g/mol, XLogP of 6.04, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[benzyl(methyl)amino]ethyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-iodophenyl)methylamino]butan-2-yl]-5-methylbenzamide is sourced from PubChem (CID 162152677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).