About 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol
2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol (PubChem CID 143974514) has the molecular formula C27H31F3N2O3
and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol.
Molecular Properties
| Compound Name | 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol |
|---|
| PubChem CID | 143974514 |
|---|
| Molecular Formula | C27H31F3N2O3 |
|---|
| Molecular Weight | 488.55 g/mol |
|---|
| Exact Mass | 488.23 |
|---|
| IUPAC Name | 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol |
|---|
| SMILES | Cc1ccc(OCc2ccc(-c3ccccc3C(F)(F)F)cc2)cc1CCNCC(N)(CO)CO |
|---|
| InChI | InChI=1S/C27H31F3N2O3/c1-19-6-11-23(14-22(19)12-13-32-16-26(31,17-33)18-34)35-15-20-7-9-21(10-8-20)24-4-2-3-5-25(24)27(28,29)30/h2-11,14,32-34H,12-13,15-18,31H2,1H3 |
|---|
| InChIKey | DUFYUIDFKRSVLM-UHFFFAOYSA-N |
|---|
| XLogP | 4.07 |
|---|
| TPSA | 87.74 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 488.55 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol 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-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol (CID 143974514) is 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol is Cc1ccc(OCc2ccc(-c3ccccc3C(F)(F)F)cc2)cc1CCNCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol?
The InChIKey is DUFYUIDFKRSVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-19-6-11-23(14-22(19)12-13-32-16-26(31,17-33)18-34)35-15-20-7-9-21(10-8-20)24-4-2-3-5-25(24)27(28,29)30/h2-11,14,32-34H,12-13,15-18,31H2,1H3.
What are the key properties of 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol?
2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol has a molecular weight of 488.55 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol is sourced from PubChem (CID 143974514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).