About methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate
methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate (PubChem CID 66704210) has the molecular formula C28H25Cl2F3N4O3
and a molecular weight of 593.43 g/mol. Its IUPAC name is methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate.
Molecular Properties
| Compound Name | methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate |
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| PubChem CID | 66704210 |
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| Molecular Formula | C28H25Cl2F3N4O3 |
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| Molecular Weight | 593.43 g/mol |
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| Exact Mass | 592.13 |
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| IUPAC Name | methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate |
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| SMILES | COC(=O)c1ccc(CNCc2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)cc1C |
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| InChI | InChI=1S/C28H25Cl2F3N4O3/c1-16-12-20(9-8-19(16)14-34-13-18-7-10-21(17(2)11-18)27(38)39-3)40-15-24-26(28(31,32)33)35-36-37(24)25-22(29)5-4-6-23(25)30/h4-12,34H,13-15H2,1-3H3 |
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| InChIKey | LIARCRNMRNVWQH-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 78.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 593.43 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate (CID 66704210) is methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate is COC(=O)c1ccc(CNCc2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)cc1C.
What is the InChIKey of methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate?
The InChIKey is LIARCRNMRNVWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O3/c1-16-12-20(9-8-19(16)14-34-13-18-7-10-21(17(2)11-18)27(38)39-3)40-15-24-26(28(31,32)33)35-36-37(24)25-22(29)5-4-6-23(25)30/h4-12,34H,13-15H2,1-3H3.
What are the key properties of methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate?
methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate has a molecular weight of 593.43 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate is sourced from PubChem (CID 66704210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).