About (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide
(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide (PubChem CID 46207774) has the molecular formula C34H33F3N4O3
and a molecular weight of 602.66 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide.
Molecular Properties
| Compound Name | (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide |
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| PubChem CID | 46207774 |
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| Molecular Formula | C34H33F3N4O3 |
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| Molecular Weight | 602.66 g/mol |
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| Exact Mass | 602.25 |
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| IUPAC Name | (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide |
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| SMILES | COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cn1 |
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| InChI | InChI=1S/C34H33F3N4O3/c1-40(20-21-44-2)33(43)31(22-25-6-4-3-5-7-25)41(24-26-8-10-27(11-9-26)28-16-18-38-19-17-28)32(42)15-14-30-13-12-29(23-39-30)34(35,36)37/h3-19,23,31H,20-22,24H2,1-2H3/b15-14+/t31-/m0/s1 |
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| InChIKey | FUJRMINIOKMHEI-ZZIBJAJQSA-N |
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| XLogP | 5.92 |
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| TPSA | 75.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.66 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide (CID 46207774) is (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide is COCCN(C)C(=O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?
The InChIKey is FUJRMINIOKMHEI-ZZIBJAJQSA-N. The full InChI is InChI=1S/C34H33F3N4O3/c1-40(20-21-44-2)33(43)31(22-25-6-4-3-5-7-25)41(24-26-8-10-27(11-9-26)28-16-18-38-19-17-28)32(42)15-14-30-13-12-29(23-39-30)34(35,36)37/h3-19,23,31H,20-22,24H2,1-2H3/b15-14+/t31-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide?
(2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide has a molecular weight of 602.66 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-N-methyl-3-phenyl-2-[(4-pyridin-4-ylphenyl)methyl-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 46207774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).