About 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one
2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 15953062) has the molecular formula C31H38F3N3O2S
and a molecular weight of 573.73 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one |
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| PubChem CID | 15953062 |
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| Molecular Formula | C31H38F3N3O2S |
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| Molecular Weight | 573.73 g/mol |
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| Exact Mass | 573.26 |
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| IUPAC Name | 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one |
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| SMILES | CC(C)(C)C(=O)N1CCN(Cc2ccc(OCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1 |
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| InChI | InChI=1S/C31H38F3N3O2S/c1-30(2,3)29(38)37-17-15-36(16-18-37)22-23-7-10-25(11-8-23)39-19-5-4-6-20-40-28-13-14-35-27-21-24(31(32,33)34)9-12-26(27)28/h7-14,21H,4-6,15-20,22H2,1-3H3 |
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| InChIKey | FRYFQXOAKMRKLG-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 45.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 573.73 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one (CID 15953062) is 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(Cc2ccc(OCCCCCSc3ccnc4cc(C(F)(F)F)ccc34)cc2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is FRYFQXOAKMRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O2S/c1-30(2,3)29(38)37-17-15-36(16-18-37)22-23-7-10-25(11-8-23)39-19-5-4-6-20-40-28-13-14-35-27-21-24(31(32,33)34)9-12-26(27)28/h7-14,21H,4-6,15-20,22H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 573.73 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 15953062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).