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

C33H35F3N2O4 — CID 25190482

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

3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide (PubChem CID 25190482) has the molecular formula C33H35F3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide
• PubChem CID: 25190482
• Molecular Formula: C33H35F3N2O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide
• SMILES: CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1
• InChI: InChI=1S/C33H35F3N2O4/c1-3-42-27-17-24(31-21(2)12-13-29(31)39)16-25(18-27)32(41)38-28(15-22-8-5-4-6-9-22)30(40)20-37-19-23-10-7-11-26(14-23)33(34,35)36/h4-11,14,16-18,28,30,37,40H,3,12-13,15,19-20H2,1-2H3,(H,38,41)/t28-,30+/m0/s1
• InChIKey: WWXGDXAFNGFFSZ-MFMCTBQISA-N
• XLogP: 5.73
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide (CID 25190482) is 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide.

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

The canonical SMILES for 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide is CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(C2=C(C)CCC2=O)c1.

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

The InChIKey is WWXGDXAFNGFFSZ-MFMCTBQISA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-3-42-27-17-24(31-21(2)12-13-29(31)39)16-25(18-27)32(41)38-28(15-22-8-5-4-6-9-22)30(40)20-37-19-23-10-7-11-26(14-23)33(34,35)36/h4-11,14,16-18,28,30,37,40H,3,12-13,15,19-20H2,1-2H3,(H,38,41)/t28-,30+/m0/s1.

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

3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide has a molecular weight of 580.65 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-methyl-5-oxocyclopenten-1-yl)benzamide is sourced from PubChem (CID 25190482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).