About methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate
methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 67384489) has the molecular formula C30H30F3N3O4
and a molecular weight of 553.58 g/mol. Its IUPAC name is methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate |
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| PubChem CID | 67384489 |
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| Molecular Formula | C30H30F3N3O4 |
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| Molecular Weight | 553.58 g/mol |
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| Exact Mass | 553.22 |
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| IUPAC Name | methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate |
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| SMILES | COC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1 |
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| InChI | InChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-22-5-3-2-4-6-22)36(21-24-7-11-25(12-8-24)35-15-17-40-18-16-35)28(37)14-10-23-9-13-27(34-20-23)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3/t26-/m0/s1 |
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| InChIKey | LEIGUNVVSAVIDC-SANMLTNESA-N |
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| XLogP | 4.76 |
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| TPSA | 71.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.58 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 67384489) is methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is LEIGUNVVSAVIDC-SANMLTNESA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-39-29(38)26(19-22-5-3-2-4-6-22)36(21-24-7-11-25(12-8-24)35-15-17-40-18-16-35)28(37)14-10-23-9-13-27(34-20-23)30(31,32)33/h2-14,20,26H,15-19,21H2,1H3/t26-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 553.58 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67384489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).