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

C30H34F3N3O5S — CID 25190485

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

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 25190485) has the molecular formula C30H34F3N3O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
• PubChem CID: 25190485
• Molecular Formula: C30H34F3N3O5S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.22
• IUPAC Name: 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-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(N2CCCS2(=O)=O)c1
• InChI: InChI=1S/C30H34F3N3O5S/c1-2-41-26-17-23(16-25(18-26)36-12-7-13-42(36,39)40)29(38)35-27(15-21-8-4-3-5-9-21)28(37)20-34-19-22-10-6-11-24(14-22)30(31,32)33/h3-6,8-11,14,16-18,27-28,34,37H,2,7,12-13,15,19-20H2,1H3,(H,35,38)/t27-,28+/m0/s1
• InChIKey: QCGIDYZRRCDEKC-WUFINQPMSA-N
• XLogP: 4.14
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 25190485) is 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-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-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?

The canonical SMILES for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-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(N2CCCS2(=O)=O)c1.

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

The InChIKey is QCGIDYZRRCDEKC-WUFINQPMSA-N. The full InChI is InChI=1S/C30H34F3N3O5S/c1-2-41-26-17-23(16-25(18-26)36-12-7-13-42(36,39)40)29(38)35-27(15-21-8-4-3-5-9-21)28(37)20-34-19-22-10-6-11-24(14-22)30(31,32)33/h3-6,8-11,14,16-18,27-28,34,37H,2,7,12-13,15,19-20H2,1H3,(H,35,38)/t27-,28+/m0/s1.

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

3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 605.68 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 25190485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).