About 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 58118259) has the molecular formula C28H33F3N4O3
and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.
Molecular Properties
| Compound Name | 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile |
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| PubChem CID | 58118259 |
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| Molecular Formula | C28H33F3N4O3 |
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| Molecular Weight | 530.59 g/mol |
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| Exact Mass | 530.25 |
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| IUPAC Name | 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile |
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| SMILES | Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1C#N |
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| InChI | InChI=1S/C28H33F3N4O3/c1-19-16-24(3-2-20(19)17-32)34-22-4-8-25(9-5-22)37-18-27(36)35-14-12-23(13-15-35)33-21-6-10-26(11-7-21)38-28(29,30)31/h2-3,6-7,10-11,16,22-23,25,33-34H,4-5,8-9,12-15,18H2,1H3 |
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| InChIKey | FZAUTJBCMFISNN-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 86.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.59 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (CID 58118259) is 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is FZAUTJBCMFISNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-19-16-24(3-2-20(19)17-32)34-22-4-8-25(9-5-22)37-18-27(36)35-14-12-23(13-15-35)33-21-6-10-26(11-7-21)38-28(29,30)31/h2-3,6-7,10-11,16,22-23,25,33-34H,4-5,8-9,12-15,18H2,1H3.
What are the key properties of 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 530.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 58118259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).