5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine

C39H40ClF3N2O — CID 11262241

IUPAC5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine
SMILESCCN(CC)c1cccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C39H40ClF3N2O/c1-3-45(4-2)36-23-12-21-33-32(36)20-13-24-37(33)46-26-14-25-44(27-31-19-11-22-35(38(31)40)39(41,42)43)28-34(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-13,15-24,34H,3-4,14,25-28H2,1-2H3
InChIKeyAKZOWLYHGGTUQD-UHFFFAOYSA-N
MW645.21 g/mol
LogP10.46
Rot. Bonds14

About 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine

5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine (PubChem CID 11262241) has the molecular formula C39H40ClF3N2O and a molecular weight of 645.21 g/mol. Its IUPAC name is 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine.

Molecular Properties

Compound Name5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine
PubChem CID11262241
Molecular FormulaC39H40ClF3N2O
Molecular Weight645.21 g/mol
Exact Mass644.28
IUPAC Name5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine
SMILESCCN(CC)c1cccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C39H40ClF3N2O/c1-3-45(4-2)36-23-12-21-33-32(36)20-13-24-37(33)46-26-14-25-44(27-31-19-11-22-35(38(31)40)39(41,42)43)28-34(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-13,15-24,34H,3-4,14,25-28H2,1-2H3
InChIKeyAKZOWLYHGGTUQD-UHFFFAOYSA-N
XLogP10.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.21
LogP ≤ 510.46
H-Bond Donors ≤ 50
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 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine?
The IUPAC name of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine (CID 11262241) is 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine.
What is the SMILES notation for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine?
The canonical SMILES for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine is CCN(CC)c1cccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc12.
What is the InChIKey of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine?
The InChIKey is AKZOWLYHGGTUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClF3N2O/c1-3-45(4-2)36-23-12-21-33-32(36)20-13-24-37(33)46-26-14-25-44(27-31-19-11-22-35(38(31)40)39(41,42)43)28-34(29-15-7-5-8-16-29)30-17-9-6-10-18-30/h5-13,15-24,34H,3-4,14,25-28H2,1-2H3.
What are the key properties of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine?
5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine has a molecular weight of 645.21 g/mol, XLogP of 10.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-diethylnaphthalen-1-amine is sourced from PubChem (CID 11262241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).