About [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320753) has the molecular formula C27H24F6N4O3
and a molecular weight of 566.50 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
Molecular Properties
| Compound Name | [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
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| PubChem CID | 135320753 |
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| Molecular Formula | C27H24F6N4O3 |
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| Molecular Weight | 566.50 g/mol |
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| Exact Mass | 566.18 |
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| IUPAC Name | [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
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| SMILES | O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cncc(C(F)(F)F)c3)c1)C2 |
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| InChI | InChI=1S/C27H24F6N4O3/c28-26(29,30)19-9-22(13-34-11-19)39-21-3-1-2-18(8-21)15-36-16-25(17-36)4-6-37(7-5-25)24(38)40-23-10-20(12-35-14-23)27(31,32)33/h1-3,8-14H,4-7,15-17H2 |
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| InChIKey | KVUGPGGCTVKFQN-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 67.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.50 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320753) is [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1cccc(Oc3cncc(C(F)(F)F)c3)c1)C2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is KVUGPGGCTVKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O3/c28-26(29,30)19-9-22(13-34-11-19)39-21-3-1-2-18(8-21)15-36-16-25(17-36)4-6-37(7-5-25)24(38)40-23-10-20(12-35-14-23)27(31,32)33/h1-3,8-14H,4-7,15-17H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 566.50 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2-[[3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).