About [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
[2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 118397075) has the molecular formula C33H35F3N6O2
and a molecular weight of 604.68 g/mol. Its IUPAC name is [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone |
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| PubChem CID | 118397075 |
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| Molecular Formula | C33H35F3N6O2 |
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| Molecular Weight | 604.68 g/mol |
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| Exact Mass | 604.28 |
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| IUPAC Name | [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone |
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| SMILES | COc1ccc(CN2CCN(c3ccc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)ccc4n3)CC2)cn1 |
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| InChI | InChI=1S/C33H35F3N6O2/c1-44-31-11-4-25(21-37-31)23-40-12-16-41(17-13-40)30-10-6-26-20-27(5-9-29(26)38-30)32(43)42-18-14-39(15-19-42)22-24-2-7-28(8-3-24)33(34,35)36/h2-11,20-21H,12-19,22-23H2,1H3 |
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| InChIKey | JMWKQURUTJNOIK-UHFFFAOYSA-N |
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| XLogP | 4.94 |
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| TPSA | 65.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 604.68 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 118397075) is [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is COc1ccc(CN2CCN(c3ccc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)ccc4n3)CC2)cn1.
What is the InChIKey of [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is JMWKQURUTJNOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-44-31-11-4-25(21-37-31)23-40-12-16-41(17-13-40)30-10-6-26-20-27(5-9-29(26)38-30)32(43)42-18-14-39(15-19-42)22-24-2-7-28(8-3-24)33(34,35)36/h2-11,20-21H,12-19,22-23H2,1H3.
What are the key properties of [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 604.68 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]quinolin-6-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118397075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).