About [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate
[6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate (PubChem CID 177046281) has the molecular formula C25H35F3N4O5
and a molecular weight of 528.57 g/mol. Its IUPAC name is [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate.
Molecular Properties
| Compound Name | [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate |
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| PubChem CID | 177046281 |
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| Molecular Formula | C25H35F3N4O5 |
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| Molecular Weight | 528.57 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate |
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| SMILES | CCCCCC(CC)Nc1nnc(-c2ccc(OC(F)(F)F)cc2O)c(CCCOC)c1COC(N)=O |
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| InChI | InChI=1S/C25H35F3N4O5/c1-4-6-7-9-16(5-2)30-23-20(15-36-24(29)34)18(10-8-13-35-3)22(31-32-23)19-12-11-17(14-21(19)33)37-25(26,27)28/h11-12,14,16,33H,4-10,13,15H2,1-3H3,(H2,29,34)(H,30,32) |
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| InChIKey | MNGMAKOBSFACGU-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 128.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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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 | 528.57 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate?
The IUPAC name of [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate (CID 177046281) is [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate.
What is the SMILES notation for [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate?
The canonical SMILES for [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate is CCCCCC(CC)Nc1nnc(-c2ccc(OC(F)(F)F)cc2O)c(CCCOC)c1COC(N)=O.
What is the InChIKey of [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate?
The InChIKey is MNGMAKOBSFACGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O5/c1-4-6-7-9-16(5-2)30-23-20(15-36-24(29)34)18(10-8-13-35-3)22(31-32-23)19-12-11-17(14-21(19)33)37-25(26,27)28/h11-12,14,16,33H,4-10,13,15H2,1-3H3,(H2,29,34)(H,30,32).
What are the key properties of [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate?
[6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate has a molecular weight of 528.57 g/mol, XLogP of 5.69, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-hydroxy-4-(trifluoromethoxy)phenyl]-5-(3-methoxypropyl)-3-(octan-3-ylamino)pyridazin-4-yl]methyl carbamate is sourced from PubChem (CID 177046281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).