About N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 67384909) has the molecular formula C40H36F3N5O2
and a molecular weight of 675.76 g/mol. Its IUPAC name is N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide |
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| PubChem CID | 67384909 |
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| Molecular Formula | C40H36F3N5O2 |
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| Molecular Weight | 675.76 g/mol |
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| Exact Mass | 675.28 |
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| IUPAC Name | N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide |
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| SMILES | O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCC(c2ccccc2)CC1 |
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| InChI | InChI=1S/C40H36F3N5O2/c41-40(42,43)37-17-13-30(24-46-37)14-18-38(49)48(27-31-11-15-33(16-12-31)35-25-44-28-45-26-35)36(23-29-7-3-1-4-8-29)39(50)47-21-19-34(20-22-47)32-9-5-2-6-10-32/h1-18,24-26,28,34,36H,19-23,27H2/t36-/m0/s1 |
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| InChIKey | XLAJUOJTIHWBOW-BHVANESWSA-N |
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| XLogP | 7.62 |
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| TPSA | 79.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 675.76 |
| LogP ≤ 5 | 7.62 |
| 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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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 67384909) is N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is O=C([C@H](Cc1ccccc1)N(Cc1ccc(-c2cncnc2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)nc1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is XLAJUOJTIHWBOW-BHVANESWSA-N. The full InChI is InChI=1S/C40H36F3N5O2/c41-40(42,43)37-17-13-30(24-46-37)14-18-38(49)48(27-31-11-15-33(16-12-31)35-25-44-28-45-26-35)36(23-29-7-3-1-4-8-29)39(50)47-21-19-34(20-22-47)32-9-5-2-6-10-32/h1-18,24-26,28,34,36H,19-23,27H2/t36-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?
N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 675.76 g/mol, XLogP of 7.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-3-phenyl-1-(4-phenylpiperidin-1-yl)propan-2-yl]-N-[(4-pyrimidin-5-ylphenyl)methyl]-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67384909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).