About 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride
2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride (PubChem CID 66678350) has the molecular formula C22H22Cl2F3N3O2S
and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride.
Molecular Properties
| Compound Name | 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride |
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| PubChem CID | 66678350 |
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| Molecular Formula | C22H22Cl2F3N3O2S |
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| Molecular Weight | 520.40 g/mol |
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| Exact Mass | 519.08 |
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| IUPAC Name | 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride |
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| SMILES | Cl.FC(F)(F)c1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1 |
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| InChI | InChI=1S/C22H21ClF3N3O2S.ClH/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26;/h1-6,9-11,15,19H,7-8,12-14H2;1H |
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| InChIKey | FHYCWXLGYDNEFP-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 49.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.40 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
The IUPAC name of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride (CID 66678350) is 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride.
What is the SMILES notation for 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
The canonical SMILES for 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride is Cl.FC(F)(F)c1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1.
What is the InChIKey of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
The InChIKey is FHYCWXLGYDNEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S.ClH/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26;/h1-6,9-11,15,19H,7-8,12-14H2;1H.
What are the key properties of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 520.40 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 66678350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).