About tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate (PubChem CID 147489951) has the molecular formula C33H32ClF3N2O5
and a molecular weight of 629.08 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate |
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| PubChem CID | 147489951 |
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| Molecular Formula | C33H32ClF3N2O5 |
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| Molecular Weight | 629.08 g/mol |
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| Exact Mass | 628.20 |
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| IUPAC Name | tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate |
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| SMILES | COc1cn(C(CC2(C(F)(F)F)CCC2)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N |
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| InChI | InChI=1S/C33H32ClF3N2O5/c1-31(2,3)44-30(42)21-8-6-20(7-9-21)14-27(40)26(17-32(12-5-13-32)33(35,36)37)39-19-28(43-4)25(16-29(39)41)24-15-23(34)11-10-22(24)18-38/h6-11,15-16,19,26H,5,12-14,17H2,1-4H3 |
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| InChIKey | FFHYTTCACZSSQU-UHFFFAOYSA-N |
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| XLogP | 7.48 |
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| TPSA | 98.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.08 |
| LogP ≤ 5 | 7.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate (CID 147489951) is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate is COc1cn(C(CC2(C(F)(F)F)CCC2)C(=O)Cc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate?
The InChIKey is FFHYTTCACZSSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClF3N2O5/c1-31(2,3)44-30(42)21-8-6-20(7-9-21)14-27(40)26(17-32(12-5-13-32)33(35,36)37)39-19-28(43-4)25(16-29(39)41)24-15-23(34)11-10-22(24)18-38/h6-11,15-16,19,26H,5,12-14,17H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate?
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate has a molecular weight of 629.08 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoate is sourced from PubChem (CID 147489951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).