About 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone
2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone (PubChem CID 54037332) has the molecular formula C28H21F3N2O4
and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone.
Molecular Properties
| Compound Name | 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone |
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| PubChem CID | 54037332 |
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| Molecular Formula | C28H21F3N2O4 |
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| Molecular Weight | 506.48 g/mol |
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| Exact Mass | 506.15 |
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| IUPAC Name | 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone |
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| SMILES | CC1=NC(CC(=O)c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C1[N+](=O)[O-] |
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| InChI | InChI=1S/C28H21F3N2O4/c1-17-26(33(36)37)24(20-14-8-9-15-21(20)28(29,30)31)25(27(35)19-12-6-3-7-13-19)22(32-17)16-23(34)18-10-4-2-5-11-18/h2-15,24,26H,16H2,1H3/t24-,26?/m1/s1 |
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| InChIKey | LJWMZAYTAVDLDT-RMVMEJTISA-N |
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| XLogP | 6.32 |
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| TPSA | 89.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.48 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone?
The IUPAC name of 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone (CID 54037332) is 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone is CC1=NC(CC(=O)c2ccccc2)=C(C(=O)c2ccccc2)[C@@H](c2ccccc2C(F)(F)F)C1[N+](=O)[O-].
What is the InChIKey of 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone?
The InChIKey is LJWMZAYTAVDLDT-RMVMEJTISA-N. The full InChI is InChI=1S/C28H21F3N2O4/c1-17-26(33(36)37)24(20-14-8-9-15-21(20)28(29,30)31)25(27(35)19-12-6-3-7-13-19)22(32-17)16-23(34)18-10-4-2-5-11-18/h2-15,24,26H,16H2,1H3/t24-,26?/m1/s1.
What are the key properties of 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone?
2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone has a molecular weight of 506.48 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-benzoyl-2-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridin-6-yl]-1-phenylethanone is sourced from PubChem (CID 54037332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).