3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride

C32H41ClF3N3O6S — CID 69358188

About 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride (PubChem CID 69358188) has the molecular formula C32H41ClF3N3O6S and a molecular weight of 688.21 g/mol. Its IUPAC name is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride
• PubChem CID: 69358188
• Molecular Formula: C32H41ClF3N3O6S
• Molecular Weight: 688.21 g/mol
• Exact Mass: 687.24
• IUPAC Name: 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride
• SMILES: CC(C)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(O)O)c1.Cl
• InChI: InChI=1S/C32H40F3N3O6S.ClH/c1-22(2)43-28-18-25(17-26(19-28)38-13-6-7-14-45(38,41)42)31(40)37-29(16-23-9-4-3-5-10-23)30(39)21-36-20-24-11-8-12-27(15-24)44-32(33,34)35;/h3-5,8-12,15,17-19,22,29-30,36,39,41-42H,6-7,13-14,16,20-21H2,1-2H3,(H,37,40);1H/t29-,30+;/m0./s1
• InChIKey: MYLGRHSNZSNXFO-XCCPJCIBSA-N
• XLogP: 6.55
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.21
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride?

The IUPAC name of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride (CID 69358188) is 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride.

What is the SMILES notation for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride?

The canonical SMILES for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride is CC(C)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(O)O)c1.Cl.

What is the InChIKey of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride?

The InChIKey is MYLGRHSNZSNXFO-XCCPJCIBSA-N. The full InChI is InChI=1S/C32H40F3N3O6S.ClH/c1-22(2)43-28-18-25(17-26(19-28)38-13-6-7-14-45(38,41)42)31(40)37-29(16-23-9-4-3-5-10-23)30(39)21-36-20-24-11-8-12-27(15-24)44-32(33,34)35;/h3-5,8-12,15,17-19,22,29-30,36,39,41-42H,6-7,13-14,16,20-21H2,1-2H3,(H,37,40);1H/t29-,30+;/m0./s1.

What are the key properties of 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride?

3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride has a molecular weight of 688.21 g/mol, XLogP of 6.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-5-propan-2-yloxybenzamide;hydrochloride is sourced from PubChem (CID 69358188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).