About (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide
(2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide (PubChem CID 11283547) has the molecular formula C26H32F3N3O4
and a molecular weight of 507.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide.
Molecular Properties
| Compound Name | (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide |
|---|
| PubChem CID | 11283547 |
|---|
| Molecular Formula | C26H32F3N3O4 |
|---|
| Molecular Weight | 507.55 g/mol |
|---|
| Exact Mass | 507.23 |
|---|
| IUPAC Name | (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide |
|---|
| SMILES | CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccccc1 |
|---|
| InChI | InChI=1S/C26H32F3N3O4/c1-18(2)23(17-30-20-8-10-21(11-9-20)36-26(27,28)29)31-25(34)22(19-6-4-3-5-7-19)16-24(33)32-12-14-35-15-13-32/h3-11,18,22-23,30H,12-17H2,1-2H3,(H,31,34)/t22-,23+/m0/s1 |
|---|
| InChIKey | CNJNVNZFKGRALN-XZOQPEGZSA-N |
|---|
| XLogP | 4.17 |
|---|
| TPSA | 79.90 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 507.55 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
|---|
Analyze (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide 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 (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide?
The IUPAC name of (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide (CID 11283547) is (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide is CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide?
The InChIKey is CNJNVNZFKGRALN-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-18(2)23(17-30-20-8-10-21(11-9-20)36-26(27,28)29)31-25(34)22(19-6-4-3-5-7-19)16-24(33)32-12-14-35-15-13-32/h3-11,18,22-23,30H,12-17H2,1-2H3,(H,31,34)/t22-,23+/m0/s1.
What are the key properties of (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide?
(2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide has a molecular weight of 507.55 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-phenylbutanamide is sourced from PubChem (CID 11283547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).