About (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide
(2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 11180007) has the molecular formula C26H31F4N3O4
and a molecular weight of 525.54 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
Molecular Properties
| Compound Name | (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide |
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| PubChem CID | 11180007 |
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| Molecular Formula | C26H31F4N3O4 |
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| Molecular Weight | 525.54 g/mol |
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| Exact Mass | 525.23 |
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| IUPAC Name | (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide |
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| SMILES | CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(F)cc1 |
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| InChI | InChI=1S/C26H31F4N3O4/c1-17(2)23(16-31-20-7-9-21(10-8-20)37-26(28,29)30)32-25(35)22(18-3-5-19(27)6-4-18)15-24(34)33-11-13-36-14-12-33/h3-10,17,22-23,31H,11-16H2,1-2H3,(H,32,35)/t22-,23+/m0/s1 |
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| InChIKey | KJAHPFVPXUFAGF-XZOQPEGZSA-N |
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| XLogP | 4.31 |
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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 | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.54 |
| LogP ≤ 5 | 4.31 |
| 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 (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide (CID 11180007) is (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is KJAHPFVPXUFAGF-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H31F4N3O4/c1-17(2)23(16-31-20-7-9-21(10-8-20)37-26(28,29)30)32-25(35)22(18-3-5-19(27)6-4-18)15-24(34)33-11-13-36-14-12-33/h3-10,17,22-23,31H,11-16H2,1-2H3,(H,32,35)/t22-,23+/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide?
(2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 525.54 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 11180007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).