About N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (PubChem CID 56974113) has the molecular formula C31H25F3N6O2
and a molecular weight of 570.58 g/mol. Its IUPAC name is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.
Molecular Properties
| Compound Name | N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide |
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| PubChem CID | 56974113 |
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| Molecular Formula | C31H25F3N6O2 |
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| Molecular Weight | 570.58 g/mol |
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| Exact Mass | 570.20 |
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| IUPAC Name | N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide |
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| SMILES | CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1 |
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| InChI | InChI=1S/C31H25F3N6O2/c1-2-39-27(21-6-9-25(10-7-21)38-14-13-35-19-38)18-37-30(39)26(17-24-5-3-4-12-36-24)40(20-41)29-16-22-15-23(31(32,33)34)8-11-28(22)42-29/h3-16,18-20,26H,2,17H2,1H3 |
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| InChIKey | KHUADOPASWWXJH-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 81.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.58 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
The IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (CID 56974113) is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.
What is the SMILES notation for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
The canonical SMILES for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
The InChIKey is KHUADOPASWWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O2/c1-2-39-27(21-6-9-25(10-7-21)38-14-13-35-19-38)18-37-30(39)26(17-24-5-3-4-12-36-24)40(20-41)29-16-22-15-23(31(32,33)34)8-11-28(22)42-29/h3-16,18-20,26H,2,17H2,1H3.
What are the key properties of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide has a molecular weight of 570.58 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is sourced from PubChem (CID 56974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).