About 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202462) has the molecular formula C28H36F3N3O3
and a molecular weight of 519.61 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one.
Molecular Properties
| Compound Name | 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one |
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| PubChem CID | 130202462 |
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| Molecular Formula | C28H36F3N3O3 |
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| Molecular Weight | 519.61 g/mol |
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| Exact Mass | 519.27 |
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| IUPAC Name | 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one |
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| SMILES | COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CCCOC(F)(F)F)C2=O)cc1 |
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| InChI | InChI=1S/C28H36F3N3O3/c1-32(2)27(23-8-5-4-6-9-23)16-14-26(15-17-27)21-33(20-22-10-12-24(36-3)13-11-22)25(35)34(26)18-7-19-37-28(29,30)31/h4-6,8-13H,7,14-21H2,1-3H3 |
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| InChIKey | ZDOKCQISPIJWSQ-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 45.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 519.61 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one (CID 130202462) is 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one is COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CCCOC(F)(F)F)C2=O)cc1.
What is the InChIKey of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is ZDOKCQISPIJWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-32(2)27(23-8-5-4-6-9-23)16-14-26(15-17-27)21-33(20-22-10-12-24(36-3)13-11-22)25(35)34(26)18-7-19-37-28(29,30)31/h4-6,8-13H,7,14-21H2,1-3H3.
What are the key properties of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 519.61 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-8-phenyl-1-[3-(trifluoromethoxy)propyl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).