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

C32H38F3N3O4S — CID 25190487

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

3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide (PubChem CID 25190487) has the molecular formula C32H38F3N3O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide.

Molecular Properties

• Compound Name: 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide
• PubChem CID: 25190487
• Molecular Formula: C32H38F3N3O4S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.25
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide
• SMILES: CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C32H38F3N3O4S/c1-2-9-24-16-26(20-28(18-24)38-14-6-7-15-43(38,41)42)31(40)37-29(19-23-10-4-3-5-11-23)30(39)22-36-21-25-12-8-13-27(17-25)32(33,34)35/h3-5,8,10-13,16-18,20,29-30,36,39H,2,6-7,9,14-15,19,21-22H2,1H3,(H,37,40)/t29-,30+/m0/s1
• InChIKey: FDUNRVDGFUHUJI-XZWHSSHBSA-N
• XLogP: 5.08
• TPSA: 98.74 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	617.73
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide (CID 25190487) is 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide.

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

The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide is CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1.

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

The InChIKey is FDUNRVDGFUHUJI-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H38F3N3O4S/c1-2-9-24-16-26(20-28(18-24)38-14-6-7-15-43(38,41)42)31(40)37-29(19-23-10-4-3-5-11-23)30(39)22-36-21-25-12-8-13-27(17-25)32(33,34)35/h3-5,8,10-13,16-18,20,29-30,36,39H,2,6-7,9,14-15,19,21-22H2,1H3,(H,37,40)/t29-,30+/m0/s1.

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

3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide has a molecular weight of 617.73 g/mol, XLogP of 5.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dioxothiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-propylbenzamide is sourced from PubChem (CID 25190487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).