About 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid
2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 46907981) has the molecular formula C29H26Cl2F2N2O2S
and a molecular weight of 575.51 g/mol. Its IUPAC name is 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid |
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| PubChem CID | 46907981 |
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| Molecular Formula | C29H26Cl2F2N2O2S |
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| Molecular Weight | 575.51 g/mol |
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| Exact Mass | 574.11 |
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| IUPAC Name | 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid |
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| SMILES | CC(C)(C(=O)O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)c(F)c1 |
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| InChI | InChI=1S/C29H26Cl2F2N2O2S/c1-28(2,18-7-12-22(30)23(31)13-18)25-15-34-27(35(25)21-10-8-20(32)9-11-21)38-16-17-5-6-19(14-24(17)33)29(3,4)26(36)37/h5-15H,16H2,1-4H3,(H,36,37) |
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| InChIKey | KELXJFJSQDUTKT-UHFFFAOYSA-N |
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| XLogP | 8.44 |
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| TPSA | 55.12 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 575.51 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid (CID 46907981) is 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is KELXJFJSQDUTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N2O2S/c1-28(2,18-7-12-22(30)23(31)13-18)25-15-34-27(35(25)21-10-8-20(32)9-11-21)38-16-17-5-6-19(14-24(17)33)29(3,4)26(36)37/h5-15H,16H2,1-4H3,(H,36,37).
What are the key properties of 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid?
2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 575.51 g/mol, XLogP of 8.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 46907981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).