[(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

C28H33F3N4O6S — CID 69459215

About [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate

[(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (PubChem CID 69459215) has the molecular formula C28H33F3N4O6S and a molecular weight of 610.66 g/mol. Its IUPAC name is [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 69459215
• Molecular Formula: C28H33F3N4O6S
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.21
• IUPAC Name: [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate
• SMILES: C[C@H](Cc1c[nH]c2c(C(=O)N3CCCCC3)cccc12)NC[C@H](OC(=O)C(F)(F)F)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C28H33F3N4O6S/c1-17(13-19-15-33-25-20(19)7-6-8-21(25)26(37)35-11-4-3-5-12-35)32-16-24(41-27(38)28(29,30)31)18-9-10-23(36)22(14-18)34-42(2,39)40/h6-10,14-15,17,24,32-34,36H,3-5,11-13,16H2,1-2H3/t17-,24+/m1/s1
• InChIKey: LESVCSPPZRUQNH-OSPHWJPCSA-N
• XLogP: 4.24
• TPSA: 140.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate (CID 69459215) is [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is C[C@H](Cc1c[nH]c2c(C(=O)N3CCCCC3)cccc12)NC[C@H](OC(=O)C(F)(F)F)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is LESVCSPPZRUQNH-OSPHWJPCSA-N. The full InChI is InChI=1S/C28H33F3N4O6S/c1-17(13-19-15-33-25-20(19)7-6-8-21(25)26(37)35-11-4-3-5-12-35)32-16-24(41-27(38)28(29,30)31)18-9-10-23(36)22(14-18)34-42(2,39)40/h6-10,14-15,17,24,32-34,36H,3-5,11-13,16H2,1-2H3/t17-,24+/m1/s1.

What are the key properties of [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate?

[(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 610.66 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[[(2R)-1-[7-(piperidine-1-carbonyl)-1H-indol-3-yl]propan-2-yl]amino]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69459215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).