About methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 67385049) has the molecular formula C31H31F3N2O4
and a molecular weight of 552.59 g/mol. Its IUPAC name is methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate |
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| PubChem CID | 67385049 |
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| Molecular Formula | C31H31F3N2O4 |
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| Molecular Weight | 552.59 g/mol |
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| Exact Mass | 552.22 |
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| IUPAC Name | methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]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)cc1 |
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| InChI | InChI=1S/C31H31F3N2O4/c1-39-30(38)28(21-24-5-3-2-4-6-24)36(22-25-9-14-27(15-10-25)35-17-19-40-20-18-35)29(37)16-11-23-7-12-26(13-8-23)31(32,33)34/h2-16,28H,17-22H2,1H3/t28-/m0/s1 |
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| InChIKey | YBYUTKHCYNBABM-NDEPHWFRSA-N |
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| XLogP | 5.37 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.59 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 67385049) is methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is YBYUTKHCYNBABM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H31F3N2O4/c1-39-30(38)28(21-24-5-3-2-4-6-24)36(22-25-9-14-27(15-10-25)35-17-19-40-20-18-35)29(37)16-11-23-7-12-26(13-8-23)31(32,33)34/h2-16,28H,17-22H2,1H3/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 552.59 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-morpholin-4-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67385049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).