About 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine
6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine (PubChem CID 16743068) has the molecular formula C27H18BrClF4N4
and a molecular weight of 589.82 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine.
Molecular Properties
| Compound Name | 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine |
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| PubChem CID | 16743068 |
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| Molecular Formula | C27H18BrClF4N4 |
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| Molecular Weight | 589.82 g/mol |
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| Exact Mass | 588.03 |
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| IUPAC Name | 6-bromo-N-[(1R)-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)(Nc2nc3ccc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C27H18BrClF4N4/c28-19-6-8-22-23(13-19)36-25(35-22)37-26(14-16-4-2-1-3-5-16,24-9-7-20(29)15-34-24)17-10-18(27(31,32)33)12-21(30)11-17/h1-13,15H,14H2,(H2,35,36,37)/t26-/m1/s1 |
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| InChIKey | FDTPGLFJEGUHFT-AREMUKBSSA-N |
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| XLogP | 8.13 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.82 |
| LogP ≤ 5 | 8.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The IUPAC name of 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine (CID 16743068) is 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 6-bromo-N-[(1R)-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)(Nc2nc3ccc(Br)cc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
The InChIKey is FDTPGLFJEGUHFT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H18BrClF4N4/c28-19-6-8-22-23(13-19)36-25(35-22)37-26(14-16-4-2-1-3-5-16,24-9-7-20(29)15-34-24)17-10-18(27(31,32)33)12-21(30)11-17/h1-13,15H,14H2,(H2,35,36,37)/t26-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine?
6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine has a molecular weight of 589.82 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 16743068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).