About 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde
2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde (PubChem CID 143819370) has the molecular formula C25H31F3N2O5
and a molecular weight of 496.53 g/mol. Its IUPAC name is 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde.
Molecular Properties
| Compound Name | 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde |
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| PubChem CID | 143819370 |
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| Molecular Formula | C25H31F3N2O5 |
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| Molecular Weight | 496.53 g/mol |
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| Exact Mass | 496.22 |
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| IUPAC Name | 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde |
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| SMILES | CC1CCC(C=O)CC1.COCCN(C)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O |
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| InChI | InChI=1S/C17H17F3N2O4.C8H14O/c1-22(8-9-25-2)14-6-5-11(10-12(14)16(23)24)26-15-13(17(18,19)20)4-3-7-21-15;1-7-2-4-8(6-9)5-3-7/h3-7,10H,8-9H2,1-2H3,(H,23,24);6-8H,2-5H2,1H3 |
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| InChIKey | HAOVULXWDAYFLE-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 88.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.53 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde (CID 143819370) is 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde is CC1CCC(C=O)CC1.COCCN(C)c1ccc(Oc2ncccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde?
The InChIKey is HAOVULXWDAYFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4.C8H14O/c1-22(8-9-25-2)14-6-5-11(10-12(14)16(23)24)26-15-13(17(18,19)20)4-3-7-21-15;1-7-2-4-8(6-9)5-3-7/h3-7,10H,8-9H2,1-2H3,(H,23,24);6-8H,2-5H2,1H3.
What are the key properties of 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde?
2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde has a molecular weight of 496.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(methyl)amino]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 143819370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).