About N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide
N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 11505414) has the molecular formula C35H34F3N5O2
and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide |
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| PubChem CID | 11505414 |
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| Molecular Formula | C35H34F3N5O2 |
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| Molecular Weight | 613.68 g/mol |
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| Exact Mass | 613.27 |
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| IUPAC Name | N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide |
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| SMILES | CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)c6ccccc6C(F)(F)F)cc5)CC4)cccc3[nH]2)cc1 |
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| InChI | InChI=1S/C35H34F3N5O2/c1-2-24-10-12-25(13-11-24)33-40-30-8-5-9-31(32(30)41-33)43-20-18-42(19-21-43)22-23-45-27-16-14-26(15-17-27)39-34(44)28-6-3-4-7-29(28)35(36,37)38/h3-17H,2,18-23H2,1H3,(H,39,44)(H,40,41) |
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| InChIKey | RZLMGFYDSDVUMH-UHFFFAOYSA-N |
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| XLogP | 7.26 |
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| TPSA | 73.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.68 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide (CID 11505414) is N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide is CCc1ccc(-c2nc3c(N4CCN(CCOc5ccc(NC(=O)c6ccccc6C(F)(F)F)cc5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is RZLMGFYDSDVUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O2/c1-2-24-10-12-25(13-11-24)33-40-30-8-5-9-31(32(30)41-33)43-20-18-42(19-21-43)22-23-45-27-16-14-26(15-17-27)39-34(44)28-6-3-4-7-29(28)35(36,37)38/h3-17H,2,18-23H2,1H3,(H,39,44)(H,40,41).
What are the key properties of N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide?
N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 613.68 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(4-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 11505414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).