About 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 68663996) has the molecular formula C24H18F2N6O3
and a molecular weight of 476.44 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.
Molecular Properties
| Compound Name | 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide |
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| PubChem CID | 68663996 |
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| Molecular Formula | C24H18F2N6O3 |
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| Molecular Weight | 476.44 g/mol |
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| Exact Mass | 476.14 |
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| IUPAC Name | 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide |
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| SMILES | NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(-c4cn[nH]n4)c3)cc2F)CC1 |
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| InChI | InChI=1S/C24H18F2N6O3/c25-14-1-3-15(4-2-14)32(23(34)24(8-9-24)22(27)33)21-6-5-16(11-18(21)26)35-17-7-10-28-19(12-17)20-13-29-31-30-20/h1-7,10-13H,8-9H2,(H2,27,33)(H,29,30,31) |
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| InChIKey | BNEJZMMOZOBZSL-UHFFFAOYSA-N |
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| XLogP | 3.87 |
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| TPSA | 127.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.44 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 68663996) is 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(c2ccc(F)cc2)c2ccc(Oc3ccnc(-c4cn[nH]n4)c3)cc2F)CC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is BNEJZMMOZOBZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N6O3/c25-14-1-3-15(4-2-14)32(23(34)24(8-9-24)22(27)33)21-6-5-16(11-18(21)26)35-17-7-10-28-19(12-17)20-13-29-31-30-20/h1-7,10-13H,8-9H2,(H2,27,33)(H,29,30,31).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 476.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N'-[2-fluoro-4-[[2-(2H-triazol-4-yl)-4-pyridinyl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68663996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).