About [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
[4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 11540889) has the molecular formula C29H40F3N3O2
and a molecular weight of 519.65 g/mol. Its IUPAC name is [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 11540889 |
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| Molecular Formula | C29H40F3N3O2 |
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| Molecular Weight | 519.65 g/mol |
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| Exact Mass | 519.31 |
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| IUPAC Name | [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone |
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| SMILES | CCN(CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C)C(C)C |
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| InChI | InChI=1S/C29H40F3N3O2/c1-7-33(20(2)3)18-19-37-27-13-12-26(21(4)22(27)5)23(6)34-14-16-35(17-15-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,20,23H,7,14-19H2,1-6H3 |
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| InChIKey | CEMRRMOIJXWBBN-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 36.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.65 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 11540889) is [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CCN(CCOc1ccc(C(C)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(C)c1C)C(C)C.
What is the InChIKey of [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CEMRRMOIJXWBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N3O2/c1-7-33(20(2)3)18-19-37-27-13-12-26(21(4)22(27)5)23(6)34-14-16-35(17-15-34)28(36)24-8-10-25(11-9-24)29(30,31)32/h8-13,20,23H,7,14-19H2,1-6H3.
What are the key properties of [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 519.65 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[2-[ethyl(propan-2-yl)amino]ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 11540889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).