N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide

C42H39ClF3N3O2 — CID 91557952

IUPACN-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide
SMILESO=C(Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21)NCc1ccccc1
InChIInChI=1S/C42H39ClF3N3O2/c43-41-34(19-10-20-37(41)42(44,45)46)28-48(29-36(32-15-6-2-7-16-32)33-17-8-3-9-18-33)24-12-26-51-39-22-11-21-38-35(39)23-25-49(38)30-40(50)47-27-31-13-4-1-5-14-31/h1-11,13-23,25,36H,12,24,26-30H2,(H,47,50)
InChIKeyYCMBDNJIOTWSHM-UHFFFAOYSA-N
MW710.24 g/mol
LogP9.73
Rot. Bonds15

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

N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide (PubChem CID 91557952) has the molecular formula C42H39ClF3N3O2 and a molecular weight of 710.24 g/mol. Its IUPAC name is N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide
PubChem CID91557952
Molecular FormulaC42H39ClF3N3O2
Molecular Weight710.24 g/mol
Exact Mass709.27
IUPAC NameN-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide
SMILESO=C(Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21)NCc1ccccc1
InChIInChI=1S/C42H39ClF3N3O2/c43-41-34(19-10-20-37(41)42(44,45)46)28-48(29-36(32-15-6-2-7-16-32)33-17-8-3-9-18-33)24-12-26-51-39-22-11-21-38-35(39)23-25-49(38)30-40(50)47-27-31-13-4-1-5-14-31/h1-11,13-23,25,36H,12,24,26-30H2,(H,47,50)
InChIKeyYCMBDNJIOTWSHM-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'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide (CID 91557952) is N-benzyl-2-[4-[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-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide is O=C(Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
The InChIKey is YCMBDNJIOTWSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39ClF3N3O2/c43-41-34(19-10-20-37(41)42(44,45)46)28-48(29-36(32-15-6-2-7-16-32)33-17-8-3-9-18-33)24-12-26-51-39-22-11-21-38-35(39)23-25-49(38)30-40(50)47-27-31-13-4-1-5-14-31/h1-11,13-23,25,36H,12,24,26-30H2,(H,47,50).
What are the key properties of N-benzyl-2-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide?
N-benzyl-2-[4-[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-[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]indol-1-yl]acetamide is sourced from PubChem (CID 91557952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).