About 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 118323981) has the molecular formula C32H33Cl2F3N4O3S
and a molecular weight of 681.61 g/mol. Its IUPAC name is 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
Molecular Properties
| Compound Name | 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine |
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| PubChem CID | 118323981 |
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| Molecular Formula | C32H33Cl2F3N4O3S |
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| Molecular Weight | 681.61 g/mol |
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| Exact Mass | 680.16 |
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| IUPAC Name | 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine |
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| SMILES | NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12 |
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| InChI | InChI=1S/C32H33Cl2F3N4O3S/c33-24-7-3-21(4-8-24)30(22-5-9-25(34)10-6-22)23-19-27-28(11-15-39-31(27)29(20-23)44-18-2-1-14-38)40-26-12-16-41(17-13-26)45(42,43)32(35,36)37/h3-11,15,19-20,26,30H,1-2,12-14,16-18,38H2,(H,39,40) |
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| InChIKey | XOJOKBDIFSTHPN-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 97.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.61 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 118323981) is 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is NCCCCOc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)ccnc12.
What is the InChIKey of 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is XOJOKBDIFSTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2F3N4O3S/c33-24-7-3-21(4-8-24)30(22-5-9-25(34)10-6-22)23-19-27-28(11-15-39-31(27)29(20-23)44-18-2-1-14-38)40-26-12-16-41(17-13-26)45(42,43)32(35,36)37/h3-11,15,19-20,26,30H,1-2,12-14,16-18,38H2,(H,39,40).
What are the key properties of 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 681.61 g/mol, XLogP of 7.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-aminobutoxy)-6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 118323981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).