About (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide
(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide (PubChem CID 23648366) has the molecular formula C29H38F3N3O4
and a molecular weight of 549.63 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide.
Molecular Properties
| Compound Name | (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide |
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| PubChem CID | 23648366 |
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| Molecular Formula | C29H38F3N3O4 |
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| Molecular Weight | 549.63 g/mol |
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| Exact Mass | 549.28 |
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| IUPAC Name | (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide |
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| SMILES | CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1 |
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| InChI | InChI=1S/C29H38F3N3O4/c1-21(2)26(20-33-24-11-13-25(14-12-24)39-29(30,31)32)34-28(37)23(10-6-9-22-7-4-3-5-8-22)19-27(36)35-15-17-38-18-16-35/h3-5,7-8,11-14,21,23,26,33H,6,9-10,15-20H2,1-2H3,(H,34,37)/t23-,26-/m1/s1 |
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| InChIKey | ICMOGVUCPZRKGU-ZEQKJWHPSA-N |
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| XLogP | 5.03 |
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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 | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.63 |
| LogP ≤ 5 | 5.03 |
| 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]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
The IUPAC name of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide (CID 23648366) is (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide.
What is the SMILES notation for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
The canonical SMILES for (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide is CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
The InChIKey is ICMOGVUCPZRKGU-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H38F3N3O4/c1-21(2)26(20-33-24-11-13-25(14-12-24)39-29(30,31)32)34-28(37)23(10-6-9-22-7-4-3-5-8-22)19-27(36)35-15-17-38-18-16-35/h3-5,7-8,11-14,21,23,26,33H,6,9-10,15-20H2,1-2H3,(H,34,37)/t23-,26-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide?
(2R)-N-[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide has a molecular weight of 549.63 g/mol, XLogP of 5.03, 13 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]-2-(2-morpholin-4-yl-2-oxoethyl)-5-phenylpentanamide is sourced from PubChem (CID 23648366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).