About 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide (PubChem CID 126630153) has the molecular formula C40H47Cl2F3N4O6S
and a molecular weight of 839.80 g/mol. Its IUPAC name is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide.
Molecular Properties
| Compound Name | 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide |
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| PubChem CID | 126630153 |
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| Molecular Formula | C40H47Cl2F3N4O6S |
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| Molecular Weight | 839.80 g/mol |
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| Exact Mass | 838.25 |
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| IUPAC Name | 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide |
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| SMILES | COCCOCCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1 |
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| InChI | InChI=1S/C40H47Cl2F3N4O6S/c1-53-24-25-54-22-5-19-46-37(50)6-3-2-4-23-55-38-27-36(47-33-17-20-49(21-18-33)56(51,52)40(43,44)45)34-26-30(11-16-35(34)48-38)39(28-7-12-31(41)13-8-28)29-9-14-32(42)15-10-29/h7-16,26-27,33,39H,2-6,17-25H2,1H3,(H,46,50)(H,47,48) |
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| InChIKey | IRABAKHPJIVQPF-UHFFFAOYSA-N |
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| XLogP | 8.56 |
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| TPSA | 119.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 839.80 |
| LogP ≤ 5 | 8.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide?
The IUPAC name of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide (CID 126630153) is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide.
What is the SMILES notation for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide?
The canonical SMILES for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide is COCCOCCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide?
The InChIKey is IRABAKHPJIVQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2F3N4O6S/c1-53-24-25-54-22-5-19-46-37(50)6-3-2-4-23-55-38-27-36(47-33-17-20-49(21-18-33)56(51,52)40(43,44)45)34-26-30(11-16-35(34)48-38)39(28-7-12-31(41)13-8-28)29-9-14-32(42)15-10-29/h7-16,26-27,33,39H,2-6,17-25H2,1H3,(H,46,50)(H,47,48).
What are the key properties of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide?
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide has a molecular weight of 839.80 g/mol, XLogP of 8.56, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-[3-(2-methoxyethoxy)propyl]hexanamide is sourced from PubChem (CID 126630153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).