About 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 44566088) has the molecular formula C27H34F3N3O5
and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
Molecular Properties
| Compound Name | 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide |
|---|
| PubChem CID | 44566088 |
|---|
| Molecular Formula | C27H34F3N3O5 |
|---|
| Molecular Weight | 537.58 g/mol |
|---|
| Exact Mass | 537.25 |
|---|
| IUPAC Name | 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide |
|---|
| SMILES | COc1ccc(C(CC(=O)N2CCOCC2)C(=O)NC(CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1 |
|---|
| InChI | InChI=1S/C27H34F3N3O5/c1-18(2)24(17-31-20-6-10-22(11-7-20)38-27(28,29)30)32-26(35)23(19-4-8-21(36-3)9-5-19)16-25(34)33-12-14-37-15-13-33/h4-11,18,23-24,31H,12-17H2,1-3H3,(H,32,35) |
|---|
| InChIKey | FBLAHLSPEPOPEB-UHFFFAOYSA-N |
|---|
| XLogP | 4.18 |
|---|
| TPSA | 89.13 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 537.58 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
|---|
Analyze 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide 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-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (CID 44566088) is 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is COc1ccc(C(CC(=O)N2CCOCC2)C(=O)NC(CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is FBLAHLSPEPOPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O5/c1-18(2)24(17-31-20-6-10-22(11-7-20)38-27(28,29)30)32-26(35)23(19-4-8-21(36-3)9-5-19)16-25(34)33-12-14-37-15-13-33/h4-11,18,23-24,31H,12-17H2,1-3H3,(H,32,35).
What are the key properties of 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 537.58 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 44566088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).