About (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 68549573) has the molecular formula C25H28ClF3N2O6S
and a molecular weight of 577.02 g/mol. Its IUPAC name is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide |
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| PubChem CID | 68549573 |
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| Molecular Formula | C25H28ClF3N2O6S |
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| Molecular Weight | 577.02 g/mol |
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| Exact Mass | 576.13 |
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| IUPAC Name | (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide |
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| SMILES | CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC2CC2)cc1Oc1ncc(C(F)(F)F)cc1Cl |
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| InChI | InChI=1S/C25H28ClF3N2O6S/c1-2-3-4-13-38(33,34)31-23(32)10-6-17-5-7-20(36-12-11-35-19-8-9-19)15-22(17)37-24-21(26)14-18(16-30-24)25(27,28)29/h5-7,10,14-16,19H,2-4,8-9,11-13H2,1H3,(H,31,32)/b10-6+ |
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| InChIKey | ZOOSHEJINWRHHY-UXBLZVDNSA-N |
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| XLogP | 5.75 |
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| TPSA | 103.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.02 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (CID 68549573) is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC2CC2)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is ZOOSHEJINWRHHY-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H28ClF3N2O6S/c1-2-3-4-13-38(33,34)31-23(32)10-6-17-5-7-20(36-12-11-35-19-8-9-19)15-22(17)37-24-21(26)14-18(16-30-24)25(27,28)29/h5-7,10,14-16,19H,2-4,8-9,11-13H2,1H3,(H,31,32)/b10-6+.
What are the key properties of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 577.02 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-cyclopropyloxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68549573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).