2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C29H34F3N3O5S — CID 11433317

About 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 11433317) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 11433317
• Molecular Formula: C29H34F3N3O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: CC(C)(Cc1cccc(CC(=O)NCc2cccc(C(F)(F)F)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
• InChI: InChI=1S/C29H34F3N3O5S/c1-28(2,34-18-26(37)22-10-11-25(36)24(15-22)35-41(3,39)40)16-20-7-4-6-19(12-20)14-27(38)33-17-21-8-5-9-23(13-21)29(30,31)32/h4-13,15,26,34-37H,14,16-18H2,1-3H3,(H,33,38)/t26-/m0/s1
• InChIKey: WSRITYVRODZWQM-SANMLTNESA-N
• XLogP: 4.29
• TPSA: 127.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 11433317) is 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CC(C)(Cc1cccc(CC(=O)NCc2cccc(C(F)(F)F)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

The InChIKey is WSRITYVRODZWQM-SANMLTNESA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-28(2,34-18-26(37)22-10-11-25(36)24(15-22)35-41(3,39)40)16-20-7-4-6-19(12-20)14-27(38)33-17-21-8-5-9-23(13-21)29(30,31)32/h4-13,15,26,34-37H,14,16-18H2,1-3H3,(H,33,38)/t26-/m0/s1.

What are the key properties of 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?

2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 593.67 g/mol, XLogP of 4.29, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 11433317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).