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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 156010560
CID 156010560
CID 10128748
CID 10128748
CID 10129548
CID 10129548
CID 10153354
CID 10153354
CID 10153508
CID 10153508
CID 10175243
CID 10175243
CID 10175511
CID 10175511
CID 10196733
CID 10196733
CID 10196808
CID 10196808
CID 10196967
CID 10196967
CID 10196995
CID 10196995
CID 10197068
CID 10197068

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).