About [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
[8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 123511717) has the molecular formula C25H35F3N4O4
and a molecular weight of 512.57 g/mol. Its IUPAC name is [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone |
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| PubChem CID | 123511717 |
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| Molecular Formula | C25H35F3N4O4 |
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| Molecular Weight | 512.57 g/mol |
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| Exact Mass | 512.26 |
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| IUPAC Name | [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone |
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| SMILES | COC1COCCC1NC1CCC2(C1)OCCC2C(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1 |
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| InChI | InChI=1S/C25H35F3N4O4/c1-34-20-16-35-13-7-19(20)29-17-5-8-24(15-17)18(6-14-36-24)23(33)32-11-9-31(10-12-32)22-4-2-3-21(30-22)25(26,27)28/h2-4,17-20,29H,5-16H2,1H3 |
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| InChIKey | DNDMJHOHOXHMIZ-UHFFFAOYSA-N |
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| XLogP | 2.47 |
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| TPSA | 76.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.57 |
| LogP ≤ 5 | 2.47 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 123511717) is [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is COC1COCCC1NC1CCC2(C1)OCCC2C(=O)N1CCN(c2cccc(C(F)(F)F)n2)CC1.
What is the InChIKey of [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is DNDMJHOHOXHMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O4/c1-34-20-16-35-13-7-19(20)29-17-5-8-24(15-17)18(6-14-36-24)23(33)32-11-9-31(10-12-32)22-4-2-3-21(30-22)25(26,27)28/h2-4,17-20,29H,5-16H2,1H3.
What are the key properties of [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 512.57 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-methoxyoxan-4-yl)amino]-1-oxaspiro[4.4]nonan-4-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 123511717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).