About 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine
4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine (PubChem CID 73318534) has the molecular formula C27H17Br2ClF4N4
and a molecular weight of 668.71 g/mol. Its IUPAC name is 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine.
Molecular Properties
| Compound Name | 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine |
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| PubChem CID | 73318534 |
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| Molecular Formula | C27H17Br2ClF4N4 |
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| Molecular Weight | 668.71 g/mol |
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| Exact Mass | 665.94 |
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| IUPAC Name | 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine |
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| SMILES | Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(Br)cc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C27H17Br2ClF4N4/c28-18-11-21(29)24-22(12-18)36-25(37-24)38-26(13-15-4-2-1-3-5-15,23-7-6-19(30)14-35-23)16-8-17(27(32,33)34)10-20(31)9-16/h1-12,14H,13H2,(H2,36,37,38) |
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| InChIKey | RBICENHKEZYZOT-UHFFFAOYSA-N |
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| XLogP | 8.89 |
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| TPSA | 53.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.71 |
| LogP ≤ 5 | 8.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The IUPAC name of 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine (CID 73318534) is 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(Br)cc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The InChIKey is RBICENHKEZYZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2ClF4N4/c28-18-11-21(29)24-22(12-18)36-25(37-24)38-26(13-15-4-2-1-3-5-15,23-7-6-19(30)14-35-23)16-8-17(27(32,33)34)10-20(31)9-16/h1-12,14H,13H2,(H2,36,37,38).
What are the key properties of 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine has a molecular weight of 668.71 g/mol, XLogP of 8.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 73318534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).