About 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine
1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine (PubChem CID 46908169) has the molecular formula C30H30Cl2F2N4S
and a molecular weight of 587.57 g/mol. Its IUPAC name is 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine.
Molecular Properties
| Compound Name | 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine |
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| PubChem CID | 46908169 |
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| Molecular Formula | C30H30Cl2F2N4S |
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| Molecular Weight | 587.57 g/mol |
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| Exact Mass | 586.15 |
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| IUPAC Name | 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine |
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| SMILES | CN1CCN(c2cc(CSc3ncc(C(C)(C)c4ccc(Cl)c(Cl)c4)n3-c3ccc(F)cc3)ccc2F)CC1 |
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| InChI | InChI=1S/C30H30Cl2F2N4S/c1-30(2,21-5-10-24(31)25(32)17-21)28-18-35-29(38(28)23-8-6-22(33)7-9-23)39-19-20-4-11-26(34)27(16-20)37-14-12-36(3)13-15-37/h4-11,16-18H,12-15,19H2,1-3H3 |
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| InChIKey | WAGXGDNOEZCWLI-UHFFFAOYSA-N |
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| XLogP | 7.83 |
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| TPSA | 24.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.57 |
| LogP ≤ 5 | 7.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine?
The IUPAC name of 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine (CID 46908169) is 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine is CN1CCN(c2cc(CSc3ncc(C(C)(C)c4ccc(Cl)c(Cl)c4)n3-c3ccc(F)cc3)ccc2F)CC1.
What is the InChIKey of 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine?
The InChIKey is WAGXGDNOEZCWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F2N4S/c1-30(2,21-5-10-24(31)25(32)17-21)28-18-35-29(38(28)23-8-6-22(33)7-9-23)39-19-20-4-11-26(34)27(16-20)37-14-12-36(3)13-15-37/h4-11,16-18H,12-15,19H2,1-3H3.
What are the key properties of 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine?
1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine has a molecular weight of 587.57 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorophenyl]-4-methylpiperazine is sourced from PubChem (CID 46908169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).