4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde

C29H31F4NO4S — CID 126645790

About 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde

4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde (PubChem CID 126645790) has the molecular formula C29H31F4NO4S and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde
• PubChem CID: 126645790
• Molecular Formula: C29H31F4NO4S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.19
• IUPAC Name: 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde
• SMILES: CC(C)(CN(CCCOc1ccc(C=O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1
• InChI: InChI=1S/C29H31F4NO4S/c1-28(2,23-9-11-25(30)12-10-23)20-34(18-21-6-4-7-24(16-21)29(31,32)33)14-5-15-38-26-13-8-22(19-35)27(17-26)39(3,36)37/h4,6-13,16-17,19H,5,14-15,18,20H2,1-3H3
• InChIKey: XCZSKJWKJAIWGG-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde?

The IUPAC name of 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde (CID 126645790) is 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde.

What is the SMILES notation for 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde?

The canonical SMILES for 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde is CC(C)(CN(CCCOc1ccc(C=O)c(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1.

What is the InChIKey of 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde?

The InChIKey is XCZSKJWKJAIWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4NO4S/c1-28(2,23-9-11-25(30)12-10-23)20-34(18-21-6-4-7-24(16-21)29(31,32)33)14-5-15-38-26-13-8-22(19-35)27(17-26)39(3,36)37/h4,6-13,16-17,19H,5,14-15,18,20H2,1-3H3.

What are the key properties of 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde?

4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde has a molecular weight of 565.63 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-(4-fluorophenyl)-2-methylpropyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylbenzaldehyde is sourced from PubChem (CID 126645790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).