About 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one
5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826228) has the molecular formula C19H26ClF3N6O4
and a molecular weight of 494.90 g/mol. Its IUPAC name is 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one.
Molecular Properties
| Compound Name | 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one |
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| PubChem CID | 154826228 |
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| Molecular Formula | C19H26ClF3N6O4 |
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| Molecular Weight | 494.90 g/mol |
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| Exact Mass | 494.17 |
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| IUPAC Name | 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one |
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| SMILES | C[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)OC1CNNC(=O)C1C(F)(F)F |
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| InChI | InChI=1S/C19H26ClF3N6O4/c1-12(33-14-10-26-27-17(31)16(14)19(21,22)23)11-32-7-2-15(30)28-3-5-29(6-4-28)18-24-8-13(20)9-25-18/h8-9,12,14,16,26H,2-7,10-11H2,1H3,(H,27,31)/t12-,14?,16?/m0/s1 |
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| InChIKey | FMTMOHKKNDNSLR-YGONEPDPSA-N |
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| XLogP | 0.77 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.90 |
| LogP ≤ 5 | 0.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one (CID 154826228) is 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one is C[C@@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)OC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is FMTMOHKKNDNSLR-YGONEPDPSA-N. The full InChI is InChI=1S/C19H26ClF3N6O4/c1-12(33-14-10-26-27-17(31)16(14)19(21,22)23)11-32-7-2-15(30)28-3-5-29(6-4-28)18-24-8-13(20)9-25-18/h8-9,12,14,16,26H,2-7,10-11H2,1H3,(H,27,31)/t12-,14?,16?/m0/s1.
What are the key properties of 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one?
5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 494.90 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).