About (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 68549596) has the molecular formula C24H25ClF3N3O5S
and a molecular weight of 559.99 g/mol. Its IUPAC name is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide |
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| PubChem CID | 68549596 |
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| Molecular Formula | C24H25ClF3N3O5S |
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| Molecular Weight | 559.99 g/mol |
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| Exact Mass | 559.12 |
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| IUPAC Name | (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide |
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| SMILES | CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCCC#N)cc1Oc1ncc(C(F)(F)F)cc1Cl |
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| InChI | InChI=1S/C24H25ClF3N3O5S/c1-2-3-6-13-37(33,34)31-22(32)10-8-17-7-9-19(35-12-5-4-11-29)15-21(17)36-23-20(25)14-18(16-30-23)24(26,27)28/h7-10,14-16H,2-6,12-13H2,1H3,(H,31,32)/b10-8+ |
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| InChIKey | PGWHGOMQBZIZNX-CSKARUKUSA-N |
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| XLogP | 5.88 |
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| TPSA | 118.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.99 |
| LogP ≤ 5 | 5.88 |
| 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-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide (CID 68549596) is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCCC#N)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is PGWHGOMQBZIZNX-CSKARUKUSA-N. The full InChI is InChI=1S/C24H25ClF3N3O5S/c1-2-3-6-13-37(33,34)31-22(32)10-8-17-7-9-19(35-12-5-4-11-29)15-21(17)36-23-20(25)14-18(16-30-23)24(26,27)28/h7-10,14-16H,2-6,12-13H2,1H3,(H,31,32)/b10-8+.
What are the key properties of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 559.99 g/mol, XLogP of 5.88, 13 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-(3-cyanopropoxy)phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68549596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).