About 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (PubChem CID 90668145) has the molecular formula C31H26FN7O2
and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide |
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| PubChem CID | 90668145 |
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| Molecular Formula | C31H26FN7O2 |
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| Molecular Weight | 547.59 g/mol |
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| Exact Mass | 547.21 |
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| IUPAC Name | 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide |
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| SMILES | CCOc1nc2cccc(C(=O)NCc3cccc(F)c3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
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| InChI | InChI=1S/C31H26FN7O2/c1-2-41-31-34-27-12-6-11-26(30(40)33-18-21-7-5-8-23(32)17-21)28(27)39(31)19-20-13-15-22(16-14-20)24-9-3-4-10-25(24)29-35-37-38-36-29/h3-17H,2,18-19H2,1H3,(H,33,40)(H,35,36,37,38) |
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| InChIKey | MELNUHOOLFARES-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 110.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.59 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide (CID 90668145) is 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is CCOc1nc2cccc(C(=O)NCc3cccc(F)c3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
The InChIKey is MELNUHOOLFARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O2/c1-2-41-31-34-27-12-6-11-26(30(40)33-18-21-7-5-8-23(32)17-21)28(27)39(31)19-20-13-15-22(16-14-20)24-9-3-4-10-25(24)29-35-37-38-36-29/h3-17H,2,18-19H2,1H3,(H,33,40)(H,35,36,37,38).
What are the key properties of 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide?
2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3-fluorophenyl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 90668145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).