1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol

C29H34F3NO4S — CID 126646306

About 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol

1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol (PubChem CID 126646306) has the molecular formula C29H34F3NO4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol.

Molecular Properties

• Compound Name: 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol
• PubChem CID: 126646306
• Molecular Formula: C29H34F3NO4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol
• SMILES: CC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)c2ccccc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H34F3NO4S/c1-21(24-10-5-4-6-11-24)19-33(20-23-9-7-12-25(17-23)29(30,31)32)15-8-16-37-26-13-14-27(22(2)34)28(18-26)38(3,35)36/h4-7,9-14,17-18,21-22,34H,8,15-16,19-20H2,1-3H3
• InChIKey: MSXKDNLFCBYAEJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol?

The IUPAC name of 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol (CID 126646306) is 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol.

What is the SMILES notation for 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol?

The canonical SMILES for 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol is CC(O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2)CC(C)c2ccccc2)cc1S(C)(=O)=O.

What is the InChIKey of 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol?

The InChIKey is MSXKDNLFCBYAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO4S/c1-21(24-10-5-4-6-11-24)19-33(20-23-9-7-12-25(17-23)29(30,31)32)15-8-16-37-26-13-14-27(22(2)34)28(18-26)38(3,35)36/h4-7,9-14,17-18,21-22,34H,8,15-16,19-20H2,1-3H3.

What are the key properties of 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol?

1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol has a molecular weight of 549.66 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methylsulfonyl-4-[3-[2-phenylpropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]ethanol is sourced from PubChem (CID 126646306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).