About [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
[4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 154700410) has the molecular formula C26H26F3N7O
and a molecular weight of 509.54 g/mol. Its IUPAC name is [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone |
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| PubChem CID | 154700410 |
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| Molecular Formula | C26H26F3N7O |
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| Molecular Weight | 509.54 g/mol |
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| Exact Mass | 509.22 |
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| IUPAC Name | [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone |
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| SMILES | CN(C)C1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nc5ccc(C(F)(F)F)cc5[nH]4)n3)cc2)CC1 |
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| InChI | InChI=1S/C26H26F3N7O/c1-35(2)18-9-11-36(12-10-18)25(37)16-5-3-15(4-6-16)21-14-31-23(30)22(32-21)24-33-19-8-7-17(26(27,28)29)13-20(19)34-24/h3-8,13-14,18H,9-12H2,1-2H3,(H2,30,31)(H,33,34) |
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| InChIKey | CZYQBHIUWIKLJI-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 104.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 509.54 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 154700410) is [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4nc5ccc(C(F)(F)F)cc5[nH]4)n3)cc2)CC1.
What is the InChIKey of [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is CZYQBHIUWIKLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-35(2)18-9-11-36(12-10-18)25(37)16-5-3-15(4-6-16)21-14-31-23(30)22(32-21)24-33-19-8-7-17(26(27,28)29)13-20(19)34-24/h3-8,13-14,18H,9-12H2,1-2H3,(H2,30,31)(H,33,34).
What are the key properties of [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone?
[4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 509.54 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazin-2-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 154700410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).