2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate

C43H43F3N2O3 — CID 19737449

IUPAC2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate
SMILESCC(Cc1cccc(C(F)(F)F)c1)N(CCOC(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C43H43F3N2O3/c1-32(28-35-14-11-19-39(29-35)43(44,45)46)48(31-34-12-5-2-6-13-34)26-27-51-42(50)38-22-20-33(21-23-38)24-25-47-41(49)30-40(36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-23,29,32,40H,24-28,30-31H2,1H3,(H,47,49)
InChIKeyGJSSZEJFIGKLTE-UHFFFAOYSA-N
MW692.82 g/mol
LogP8.88
Rot. Bonds16

About 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate

2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate (PubChem CID 19737449) has the molecular formula C43H43F3N2O3 and a molecular weight of 692.82 g/mol. Its IUPAC name is 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate.

Molecular Properties

Compound Name2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate
PubChem CID19737449
Molecular FormulaC43H43F3N2O3
Molecular Weight692.82 g/mol
Exact Mass692.32
IUPAC Name2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate
SMILESCC(Cc1cccc(C(F)(F)F)c1)N(CCOC(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc1)Cc1ccccc1
InChIInChI=1S/C43H43F3N2O3/c1-32(28-35-14-11-19-39(29-35)43(44,45)46)48(31-34-12-5-2-6-13-34)26-27-51-42(50)38-22-20-33(21-23-38)24-25-47-41(49)30-40(36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-23,29,32,40H,24-28,30-31H2,1H3,(H,47,49)
InChIKeyGJSSZEJFIGKLTE-UHFFFAOYSA-N
XLogP8.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate?
The IUPAC name of 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate (CID 19737449) is 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate.
What is the SMILES notation for 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate?
The canonical SMILES for 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate is CC(Cc1cccc(C(F)(F)F)c1)N(CCOC(=O)c1ccc(CCNC(=O)CC(c2ccccc2)c2ccccc2)cc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate?
The InChIKey is GJSSZEJFIGKLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F3N2O3/c1-32(28-35-14-11-19-39(29-35)43(44,45)46)48(31-34-12-5-2-6-13-34)26-27-51-42(50)38-22-20-33(21-23-38)24-25-47-41(49)30-40(36-15-7-3-8-16-36)37-17-9-4-10-18-37/h2-23,29,32,40H,24-28,30-31H2,1H3,(H,47,49).
What are the key properties of 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate?
2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate has a molecular weight of 692.82 g/mol, XLogP of 8.88, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate is sourced from PubChem (CID 19737449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).