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

C37H36ClF3N2O — CID 11422174

IUPAC5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C37H36ClF3N2O/c1-42(2)34-21-10-19-31-30(34)18-11-22-35(31)44-24-12-23-43(25-29-17-9-20-33(36(29)38)37(39,40)41)26-32(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-11,13-22,32H,12,23-26H2,1-2H3
InChIKeyJAKRFXJEHWOOQR-UHFFFAOYSA-N
MW617.16 g/mol
LogP9.68
Rot. Bonds12

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

5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine (PubChem CID 11422174) has the molecular formula C37H36ClF3N2O and a molecular weight of 617.16 g/mol. Its IUPAC name is 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine
PubChem CID11422174
Molecular FormulaC37H36ClF3N2O
Molecular Weight617.16 g/mol
Exact Mass616.25
IUPAC Name5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine
SMILESCN(C)c1cccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc12
InChIInChI=1S/C37H36ClF3N2O/c1-42(2)34-21-10-19-31-30(34)18-11-22-35(31)44-24-12-23-43(25-29-17-9-20-33(36(29)38)37(39,40)41)26-32(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-11,13-22,32H,12,23-26H2,1-2H3
InChIKeyJAKRFXJEHWOOQR-UHFFFAOYSA-N
XLogP9.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.16
LogP ≤ 59.68
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-dimethylnaphthalen-1-amine?
The IUPAC name of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine (CID 11422174) is 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine is CN(C)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-dimethylnaphthalen-1-amine?
The InChIKey is JAKRFXJEHWOOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N2O/c1-42(2)34-21-10-19-31-30(34)18-11-22-35(31)44-24-12-23-43(25-29-17-9-20-33(36(29)38)37(39,40)41)26-32(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-11,13-22,32H,12,23-26H2,1-2H3.
What are the key properties of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine?
5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 617.16 g/mol, XLogP of 9.68, 12 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-dimethylnaphthalen-1-amine is sourced from PubChem (CID 11422174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).