About (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide
(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide (PubChem CID 11168613) has the molecular formula C28H36F3N3O4
and a molecular weight of 535.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide.
Molecular Properties
| Compound Name | (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide |
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| PubChem CID | 11168613 |
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| Molecular Formula | C28H36F3N3O4 |
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| Molecular Weight | 535.61 g/mol |
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| Exact Mass | 535.27 |
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| IUPAC Name | (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide |
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| SMILES | CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1 |
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| InChI | InChI=1S/C28H36F3N3O4/c1-20(2)25(19-32-23-10-12-24(13-11-23)38-28(29,30)31)33-27(36)22(9-8-21-6-4-3-5-7-21)18-26(35)34-14-16-37-17-15-34/h3-7,10-13,20,22,25,32H,8-9,14-19H2,1-2H3,(H,33,36)/t22-,25-/m1/s1 |
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| InChIKey | JPFKZQDIUQZZNY-RCZVLFRGSA-N |
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| XLogP | 4.64 |
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| TPSA | 79.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.61 |
| LogP ≤ 5 | 4.64 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
The IUPAC name of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide (CID 11168613) is (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide.
What is the SMILES notation for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
The canonical SMILES for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide is CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
The InChIKey is JPFKZQDIUQZZNY-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-20(2)25(19-32-23-10-12-24(13-11-23)38-28(29,30)31)33-27(36)22(9-8-21-6-4-3-5-7-21)18-26(35)34-14-16-37-17-15-34/h3-7,10-13,20,22,25,32H,8-9,14-19H2,1-2H3,(H,33,36)/t22-,25-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide?
(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide has a molecular weight of 535.61 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxo-2-(2-phenylethyl)butanamide is sourced from PubChem (CID 11168613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).