2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide

C37H37ClF3N3O2 — CID 90823506

IUPAC2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1ccc2c(OCCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C37H37ClF3N3O2/c1-42-35(45)26-44-22-20-30-33(44)18-11-19-34(30)46-23-9-8-21-43(24-29-16-10-17-32(36(29)38)37(39,40)41)25-31(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-7,10-20,22,31H,8-9,21,23-26H2,1H3,(H,42,45)
InChIKeyIOJKUIIMVJFBLT-UHFFFAOYSA-N
MW648.17 g/mol
LogP8.55
Rot. Bonds14

About 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide

2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide (PubChem CID 90823506) has the molecular formula C37H37ClF3N3O2 and a molecular weight of 648.17 g/mol. Its IUPAC name is 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide
PubChem CID90823506
Molecular FormulaC37H37ClF3N3O2
Molecular Weight648.17 g/mol
Exact Mass647.25
IUPAC Name2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1ccc2c(OCCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIInChI=1S/C37H37ClF3N3O2/c1-42-35(45)26-44-22-20-30-33(44)18-11-19-34(30)46-23-9-8-21-43(24-29-16-10-17-32(36(29)38)37(39,40)41)25-31(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-7,10-20,22,31H,8-9,21,23-26H2,1H3,(H,42,45)
InChIKeyIOJKUIIMVJFBLT-UHFFFAOYSA-N
XLogP8.55
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.17
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide (CID 90823506) is 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide is CNC(=O)Cn1ccc2c(OCCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21.
What is the InChIKey of 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide?
The InChIKey is IOJKUIIMVJFBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClF3N3O2/c1-42-35(45)26-44-22-20-30-33(44)18-11-19-34(30)46-23-9-8-21-43(24-29-16-10-17-32(36(29)38)37(39,40)41)25-31(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-7,10-20,22,31H,8-9,21,23-26H2,1H3,(H,42,45).
What are the key properties of 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide?
2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide has a molecular weight of 648.17 g/mol, XLogP of 8.55, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]indol-1-yl]-N-methylacetamide is sourced from PubChem (CID 90823506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).