2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide

C36H38ClF3N2O3 — CID 69415239

IUPAC2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H38ClF3N2O3/c1-35(29-14-5-3-6-15-29,30-16-7-4-8-17-30)42(26-28-13-10-19-32(34(28)37)36(38,39)40)21-11-22-45-31-18-9-12-27(24-31)25-33(43)41-20-23-44-2/h3-10,12-19,24H,11,20-23,25-26H2,1-2H3,(H,41,43)
InChIKeyGKMWVEYHXGZAGP-UHFFFAOYSA-N
MW639.16 g/mol
LogP7.90
Rot. Bonds15

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide (PubChem CID 69415239) has the molecular formula C36H38ClF3N2O3 and a molecular weight of 639.16 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide
PubChem CID69415239
Molecular FormulaC36H38ClF3N2O3
Molecular Weight639.16 g/mol
Exact Mass638.25
IUPAC Name2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H38ClF3N2O3/c1-35(29-14-5-3-6-15-29,30-16-7-4-8-17-30)42(26-28-13-10-19-32(34(28)37)36(38,39)40)21-11-22-45-31-18-9-12-27(24-31)25-33(43)41-20-23-44-2/h3-10,12-19,24H,11,20-23,25-26H2,1-2H3,(H,41,43)
InChIKeyGKMWVEYHXGZAGP-UHFFFAOYSA-N
XLogP7.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.16
LogP ≤ 57.90
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-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide (CID 69415239) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide?
The InChIKey is GKMWVEYHXGZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF3N2O3/c1-35(29-14-5-3-6-15-29,30-16-7-4-8-17-30)42(26-28-13-10-19-32(34(28)37)36(38,39)40)21-11-22-45-31-18-9-12-27(24-31)25-33(43)41-20-23-44-2/h3-10,12-19,24H,11,20-23,25-26H2,1-2H3,(H,41,43).
What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide?
2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide has a molecular weight of 639.16 g/mol, XLogP of 7.90, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 69415239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).