About ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate
ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (PubChem CID 139934385) has the molecular formula C21H18Cl2F9N3O4
and a molecular weight of 618.28 g/mol. Its IUPAC name is ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.
Molecular Properties
| Compound Name | ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate |
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| PubChem CID | 139934385 |
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| Molecular Formula | C21H18Cl2F9N3O4 |
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| Molecular Weight | 618.28 g/mol |
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| Exact Mass | 617.05 |
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| IUPAC Name | ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate |
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| SMILES | CCOC(=O)C(OC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl)c1nc(C(F)(F)F)c(Cl)c(=O)n1C(C)C |
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| InChI | InChI=1S/C21H18Cl2F9N3O4/c1-5-39-17(37)16(38-4)35(11-7-9(19(24,25)26)6-10(12(11)22)20(27,28)29)18-33-14(21(30,31)32)13(23)15(36)34(18)8(2)3/h6-8,16H,5H2,1-4H3 |
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| InChIKey | POFQJMISSAAXCQ-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 73.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.28 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?
The IUPAC name of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate (CID 139934385) is ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate.
What is the SMILES notation for ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?
The canonical SMILES for ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is CCOC(=O)C(OC)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl)c1nc(C(F)(F)F)c(Cl)c(=O)n1C(C)C.
What is the InChIKey of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?
The InChIKey is POFQJMISSAAXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F9N3O4/c1-5-39-17(37)16(38-4)35(11-7-9(19(24,25)26)6-10(12(11)22)20(27,28)29)18-33-14(21(30,31)32)13(23)15(36)34(18)8(2)3/h6-8,16H,5H2,1-4H3.
What are the key properties of ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate?
ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate has a molecular weight of 618.28 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-N-[5-chloro-6-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-3,5-bis(trifluoromethyl)anilino]-2-methoxyacetate is sourced from PubChem (CID 139934385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).