About N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide
N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (PubChem CID 57001399) has the molecular formula C27H20F3N5O4
and a molecular weight of 535.48 g/mol. Its IUPAC name is N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.
Molecular Properties
| Compound Name | N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide |
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| PubChem CID | 57001399 |
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| Molecular Formula | C27H20F3N5O4 |
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| Molecular Weight | 535.48 g/mol |
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| Exact Mass | 535.15 |
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| IUPAC Name | N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide |
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| SMILES | Cn1c(-c2ccc([N+](=O)[O-])cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1 |
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| InChI | InChI=1S/C27H20F3N5O4/c1-33-23(17-5-8-21(9-6-17)35(37)38)15-32-26(33)22(14-20-4-2-3-11-31-20)34(16-36)25-13-18-12-19(27(28,29)30)7-10-24(18)39-25/h2-13,15-16,22H,14H2,1H3 |
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| InChIKey | ZWFAFQFGWQKMRA-UHFFFAOYSA-N |
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| XLogP | 6.10 |
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| TPSA | 107.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.48 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
The IUPAC name of N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide (CID 57001399) is N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide.
What is the SMILES notation for N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
The canonical SMILES for N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is Cn1c(-c2ccc([N+](=O)[O-])cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
The InChIKey is ZWFAFQFGWQKMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O4/c1-33-23(17-5-8-21(9-6-17)35(37)38)15-32-26(33)22(14-20-4-2-3-11-31-20)34(16-36)25-13-18-12-19(27(28,29)30)7-10-24(18)39-25/h2-13,15-16,22H,14H2,1H3.
What are the key properties of N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide?
N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide has a molecular weight of 535.48 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-methyl-5-(4-nitrophenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-[5-(trifluoromethyl)-1-benzofuran-2-yl]formamide is sourced from PubChem (CID 57001399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).