N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide

C42H39ClF3N3O2 — CID 91001428

IUPACN-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide
SMILESO=C(Cn1ccc2cc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)ccc21)NCc1ccccc1
InChIInChI=1S/C42H39ClF3N3O2/c43-41-35(18-10-19-38(41)42(44,45)46)28-48(29-37(32-14-6-2-7-15-32)33-16-8-3-9-17-33)23-11-25-51-36-20-21-39-34(26-36)22-24-49(39)30-40(50)47-27-31-12-4-1-5-13-31/h1-10,12-22,24,26,37H,11,23,25,27-30H2,(H,47,50)
InChIKeyWDOTWPHXZUQXSO-UHFFFAOYSA-N
MW710.24 g/mol
LogP9.73
Rot. Bonds15

About N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide

N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide (PubChem CID 91001428) has the molecular formula C42H39ClF3N3O2 and a molecular weight of 710.24 g/mol. Its IUPAC name is N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide
PubChem CID91001428
Molecular FormulaC42H39ClF3N3O2
Molecular Weight710.24 g/mol
Exact Mass709.27
IUPAC NameN-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide
SMILESO=C(Cn1ccc2cc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)ccc21)NCc1ccccc1
InChIInChI=1S/C42H39ClF3N3O2/c43-41-35(18-10-19-38(41)42(44,45)46)28-48(29-37(32-14-6-2-7-15-32)33-16-8-3-9-17-33)23-11-25-51-36-20-21-39-34(26-36)22-24-49(39)30-40(50)47-27-31-12-4-1-5-13-31/h1-10,12-22,24,26,37H,11,23,25,27-30H2,(H,47,50)
InChIKeyWDOTWPHXZUQXSO-UHFFFAOYSA-N
XLogP9.73
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.24
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide 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

{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl){3-[(1-methyl-1H-indol-4-yl)oxy]propyl}amine
CID 11273187
[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
CID 25147499
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-4-yloxy)propyl]amine
CID 25190757
methyl 2-{5-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]-1H-indol-3-yl}acetate
CID 25190755
{[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)[3-(1H-indol-5-yloxy)propyl]amine
CID 25190756
Pan-RAS-IN-1
CID 102004330
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 127049128
2,2-difluoro-N-[2-[5-(3-phenoxypropoxy)-1H-indol-3-yl]ethyl]acetamide
CID 127041168
(E)-N-[2-oxo-2-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]ethyl]-3-phenylprop-2-enamide
CID 44562176
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]-2-[4-(5-phenoxy-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 44214859
N-[(2-Chlorophenyl)methyl]-1-[(5-methoxy-1-methyl-1H-indol-3-YL)methyl]piperidine-4-carboxamide
CID 53036181
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-(5-methoxy-1H-indol-3-yl)-N-phenylpropanamide
CID 97535958

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide (CID 91001428) is N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide is O=C(Cn1ccc2cc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)ccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
The InChIKey is WDOTWPHXZUQXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClF3N3O2/c43-41-35(18-10-19-38(41)42(44,45)46)28-48(29-37(32-14-6-2-7-15-32)33-16-8-3-9-17-33)23-11-25-51-36-20-21-39-34(26-36)22-24-49(39)30-40(50)47-27-31-12-4-1-5-13-31/h1-10,12-22,24,26,37H,11,23,25,27-30H2,(H,47,50).
What are the key properties of N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide has a molecular weight of 710.24 g/mol, XLogP of 9.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide is sourced from PubChem (CID 91001428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).