About 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (PubChem CID 3043244) has the molecular formula C30H28Cl2F6N4O2
and a molecular weight of 661.47 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.
Molecular Properties
| Compound Name | 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride |
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| PubChem CID | 3043244 |
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| Molecular Formula | C30H28Cl2F6N4O2 |
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| Molecular Weight | 661.47 g/mol |
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| Exact Mass | 660.15 |
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| IUPAC Name | 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride |
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| SMILES | Cl.Cl.O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12 |
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| InChI | InChI=1S/C30H26F6N4O2.2ClH/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27;;/h1-11,18-19H,12-17H2,(H,37,38);2*1H |
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| InChIKey | GEZLWXYIFNEJBC-UHFFFAOYSA-N |
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| XLogP | 7.84 |
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| TPSA | 57.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.47 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The IUPAC name of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (CID 3043244) is 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is Cl.Cl.O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The InChIKey is GEZLWXYIFNEJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O2.2ClH/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27;;/h1-11,18-19H,12-17H2,(H,37,38);2*1H.
What are the key properties of 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride has a molecular weight of 661.47 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is sourced from PubChem (CID 3043244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).