About N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide
N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048961) has the molecular formula C35H41F5N2O2
and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
Molecular Properties
| Compound Name | N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide |
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| PubChem CID | 22048961 |
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| Molecular Formula | C35H41F5N2O2 |
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| Molecular Weight | 616.72 g/mol |
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| Exact Mass | 616.31 |
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| IUPAC Name | N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide |
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| SMILES | CC(C)C(=O)Nc1cccc(C2CCN(CCCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3F)CC2)c1 |
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| InChI | InChI=1S/C35H41F5N2O2/c1-24(2)34(43)41-28-11-9-10-26(22-28)25-17-20-42(21-18-25)19-8-4-3-5-14-32(29-12-6-7-13-30(29)36)44-33-23-27(35(38,39)40)15-16-31(33)37/h6-7,9-13,15-16,22-25,32H,3-5,8,14,17-21H2,1-2H3,(H,41,43) |
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| InChIKey | SFOVEWVKERFOIJ-UHFFFAOYSA-N |
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| XLogP | 9.53 |
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| TPSA | 41.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 13 |
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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 | 616.72 |
| LogP ≤ 5 | 9.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048961) is N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCCCC(Oc3cc(C(F)(F)F)ccc3F)c3ccccc3F)CC2)c1.
What is the InChIKey of N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
The InChIKey is SFOVEWVKERFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F5N2O2/c1-24(2)34(43)41-28-11-9-10-26(22-28)25-17-20-42(21-18-25)19-8-4-3-5-14-32(29-12-6-7-13-30(29)36)44-33-23-27(35(38,39)40)15-16-31(33)37/h6-7,9-13,15-16,22-25,32H,3-5,8,14,17-21H2,1-2H3,(H,41,43).
What are the key properties of N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide?
N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 616.72 g/mol, XLogP of 9.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[7-(2-fluorophenyl)-7-[2-fluoro-5-(trifluoromethyl)phenoxy]heptyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).