3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline

C32H32ClF3N2O — CID 10289688

IUPAC3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline
SMILESCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H32ClF3N2O/c1-37-27-16-9-17-28(21-27)39-20-10-19-38(22-26-15-8-18-30(31(26)33)32(34,35)36)23-29(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-9,11-18,21,29,37H,10,19-20,22-23H2,1H3
InChIKeyUZQBIENHMBVPOV-UHFFFAOYSA-N
MW553.07 g/mol
LogP8.50
Rot. Bonds12

About 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline

3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline (PubChem CID 10289688) has the molecular formula C32H32ClF3N2O and a molecular weight of 553.07 g/mol. Its IUPAC name is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline.

Molecular Properties

Compound Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline
PubChem CID10289688
Molecular FormulaC32H32ClF3N2O
Molecular Weight553.07 g/mol
Exact Mass552.22
IUPAC Name3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline
SMILESCNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H32ClF3N2O/c1-37-27-16-9-17-28(21-27)39-20-10-19-38(22-26-15-8-18-30(31(26)33)32(34,35)36)23-29(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-9,11-18,21,29,37H,10,19-20,22-23H2,1H3
InChIKeyUZQBIENHMBVPOV-UHFFFAOYSA-N
XLogP8.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline?
The IUPAC name of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline (CID 10289688) is 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline.
What is the SMILES notation for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline?
The canonical SMILES for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline is CNc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline?
The InChIKey is UZQBIENHMBVPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N2O/c1-37-27-16-9-17-28(21-27)39-20-10-19-38(22-26-15-8-18-30(31(26)33)32(34,35)36)23-29(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-9,11-18,21,29,37H,10,19-20,22-23H2,1H3.
What are the key properties of 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline?
3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline has a molecular weight of 553.07 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N-methylaniline is sourced from PubChem (CID 10289688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).