About 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 139975857) has the molecular formula C33H32F6N2O5
and a molecular weight of 650.62 g/mol. Its IUPAC name is 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
Molecular Properties
| Compound Name | 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one |
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| PubChem CID | 139975857 |
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| Molecular Formula | C33H32F6N2O5 |
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| Molecular Weight | 650.62 g/mol |
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| Exact Mass | 650.22 |
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| IUPAC Name | 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one |
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| SMILES | COc1ccccc1C(=O)N1CC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O |
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| InChI | InChI=1S/C33H32F6N2O5/c1-44-27-12-3-2-11-26(27)29(42)41-21-31(46-30(41)43)13-16-40(17-14-31)15-6-18-45-28(22-7-4-9-24(19-22)32(34,35)36)23-8-5-10-25(20-23)33(37,38)39/h2-5,7-12,19-20,28H,6,13-18,21H2,1H3 |
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| InChIKey | BOODOIFJYLXLFV-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 68.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.62 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 139975857) is 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COc1ccccc1C(=O)N1CC2(CCN(CCCOC(c3cccc(C(F)(F)F)c3)c3cccc(C(F)(F)F)c3)CC2)OC1=O.
What is the InChIKey of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BOODOIFJYLXLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N2O5/c1-44-27-12-3-2-11-26(27)29(42)41-21-31(46-30(41)43)13-16-40(17-14-31)15-6-18-45-28(22-7-4-9-24(19-22)32(34,35)36)23-8-5-10-25(20-23)33(37,38)39/h2-5,7-12,19-20,28H,6,13-18,21H2,1H3.
What are the key properties of 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 650.62 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-3-(2-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139975857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).