About 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione
3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione (PubChem CID 22466859) has the molecular formula C28H25F3N4O2
and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione |
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| PubChem CID | 22466859 |
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| Molecular Formula | C28H25F3N4O2 |
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| Molecular Weight | 506.53 g/mol |
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| Exact Mass | 506.19 |
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| IUPAC Name | 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione |
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| SMILES | CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H25F3N4O2/c1-27(24-12-5-9-21-8-2-3-11-23(21)24)25(36)34(15-6-14-33-16-13-32-19-33)26(37)35(27)18-20-7-4-10-22(17-20)28(29,30)31/h2-5,7-13,16-17,19H,6,14-15,18H2,1H3 |
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| InChIKey | HQDNURJWABRGRP-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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| TPSA | 58.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 506.53 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione (CID 22466859) is 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione?
The InChIKey is HQDNURJWABRGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-27(24-12-5-9-21-8-2-3-11-23(21)24)25(36)34(15-6-14-33-16-13-32-19-33)26(37)35(27)18-20-7-4-10-22(17-20)28(29,30)31/h2-5,7-13,16-17,19H,6,14-15,18H2,1H3.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione?
3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione has a molecular weight of 506.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 22466859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).