1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol

C27H29ClF3NO4S — CID 126646429

About 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol

1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (PubChem CID 126646429) has the molecular formula C27H29ClF3NO4S and a molecular weight of 556.05 g/mol. Its IUPAC name is 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.

Molecular Properties

• Compound Name: 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
• PubChem CID: 126646429
• Molecular Formula: C27H29ClF3NO4S
• Molecular Weight: 556.05 g/mol
• Exact Mass: 555.15
• IUPAC Name: 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol
• SMILES: CC(O)c1ccc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2Cl)cc1S(C)(=O)=O
• InChI: InChI=1S/C27H29ClF3NO4S/c1-19(33)23-13-12-22(16-25(23)37(2,34)35)36-15-7-14-32(17-20-8-4-3-5-9-20)18-21-10-6-11-24(26(21)28)27(29,30)31/h3-6,8-13,16,19,33H,7,14-15,17-18H2,1-2H3
• InChIKey: NXDKVRVFIHYFOS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.05
LogP ≤ 5	6.29
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-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol?

The IUPAC name of 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol (CID 126646429) is 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol.

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

The canonical SMILES for 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is CC(O)c1ccc(OCCCN(Cc2ccccc2)Cc2cccc(C(F)(F)F)c2Cl)cc1S(C)(=O)=O.

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

The InChIKey is NXDKVRVFIHYFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3NO4S/c1-19(33)23-13-12-22(16-25(23)37(2,34)35)36-15-7-14-32(17-20-8-4-3-5-9-20)18-21-10-6-11-24(26(21)28)27(29,30)31/h3-6,8-13,16,19,33H,7,14-15,17-18H2,1-2H3.

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

1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol has a molecular weight of 556.05 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[benzyl-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]ethanol is sourced from PubChem (CID 126646429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).