About 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (PubChem CID 70132958) has the molecular formula C30H24ClF3N4OS
and a molecular weight of 581.06 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
Molecular Properties
| Compound Name | 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride |
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| PubChem CID | 70132958 |
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| Molecular Formula | C30H24ClF3N4OS |
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| Molecular Weight | 581.06 g/mol |
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| Exact Mass | 580.13 |
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| IUPAC Name | 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride |
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| SMILES | Cc1ccccc1-c1cc(C(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c2cncn2C)ccc1C#N.Cl |
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| InChI | InChI=1S/C30H23F3N4OS.ClH/c1-19-5-3-4-6-25(19)26-13-21(7-8-22(26)14-34)28(27-15-35-18-37(27)2)38-16-24-17-39-29(36-24)20-9-11-23(12-10-20)30(31,32)33;/h3-13,15,17-18,28H,16H2,1-2H3;1H |
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| InChIKey | WBLGRAMLFVPSRM-UHFFFAOYSA-N |
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| XLogP | 8.14 |
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| TPSA | 63.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.06 |
| LogP ≤ 5 | 8.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The IUPAC name of 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride (CID 70132958) is 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is Cc1ccccc1-c1cc(C(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c2cncn2C)ccc1C#N.Cl.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
The InChIKey is WBLGRAMLFVPSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4OS.ClH/c1-19-5-3-4-6-25(19)26-13-21(7-8-22(26)14-34)28(27-15-35-18-37(27)2)38-16-24-17-39-29(36-24)20-9-11-23(12-10-20)30(31,32)33;/h3-13,15,17-18,28H,16H2,1-2H3;1H.
What are the key properties of 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride?
4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride has a molecular weight of 581.06 g/mol, XLogP of 8.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 70132958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).