3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C34H32F3N3O3 — CID 25190484

About 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 25190484) has the molecular formula C34H32F3N3O3 and a molecular weight of 587.64 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• PubChem CID: 25190484
• Molecular Formula: C34H32F3N3O3
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• SMILES: CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1
• InChI: InChI=1S/C34H32F3N3O3/c1-2-43-29-18-26(30-14-7-6-12-25(30)20-38)17-27(19-29)33(42)40-31(16-23-9-4-3-5-10-23)32(41)22-39-21-24-11-8-13-28(15-24)34(35,36)37/h3-15,17-19,31-32,39,41H,2,16,21-22H2,1H3,(H,40,42)/t31-,32+/m0/s1
• InChIKey: BNYUGOVGEXCJEV-AJQTZOPKSA-N
• XLogP: 6.13
• TPSA: 94.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The IUPAC name of 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 25190484) is 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

What is the SMILES notation for 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The canonical SMILES for 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(-c2ccccc2C#N)c1.

What is the InChIKey of 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The InChIKey is BNYUGOVGEXCJEV-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H32F3N3O3/c1-2-43-29-18-26(30-14-7-6-12-25(30)20-38)17-27(19-29)33(42)40-31(16-23-9-4-3-5-10-23)32(41)22-39-21-24-11-8-13-28(15-24)34(35,36)37/h3-15,17-19,31-32,39,41H,2,16,21-22H2,1H3,(H,40,42)/t31-,32+/m0/s1.

What are the key properties of 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 587.64 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyanophenyl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 25190484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).