About N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide
N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide (PubChem CID 178075400) has the molecular formula C28H27F3N4O3
and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide.
Molecular Properties
| Compound Name | N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide |
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| PubChem CID | 178075400 |
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| Molecular Formula | C28H27F3N4O3 |
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| Molecular Weight | 524.54 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide |
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| SMILES | CC(=O)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(C)c2)CC1 |
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| InChI | InChI=1S/C28H27F3N4O3/c1-18-4-3-5-20(14-18)6-9-26(37)33-23-15-22(27-32-16-25(34-27)28(29,30)31)7-8-24(23)38-17-21-10-12-35(13-11-21)19(2)36/h3-5,7-8,14-16,21H,10-13,17H2,1-2H3,(H,32,34)(H,33,37) |
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| InChIKey | KMKVNRIAOXPRSJ-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 87.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 524.54 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?
The IUPAC name of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide (CID 178075400) is N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?
The canonical SMILES for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide is CC(=O)N1CCC(COc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2cccc(C)c2)CC1.
What is the InChIKey of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?
The InChIKey is KMKVNRIAOXPRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-18-4-3-5-20(14-18)6-9-26(37)33-23-15-22(27-32-16-25(34-27)28(29,30)31)7-8-24(23)38-17-21-10-12-35(13-11-21)19(2)36/h3-5,7-8,14-16,21H,10-13,17H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide?
N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide has a molecular weight of 524.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-acetylpiperidin-4-yl)methoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-3-(3-methylphenyl)prop-2-ynamide is sourced from PubChem (CID 178075400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).