About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 16744751) has the molecular formula C28H18ClF7N4
and a molecular weight of 578.92 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
Molecular Properties
| Compound Name | N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine |
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| PubChem CID | 16744751 |
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| Molecular Formula | C28H18ClF7N4 |
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| Molecular Weight | 578.92 g/mol |
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| Exact Mass | 578.11 |
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| IUPAC Name | N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine |
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| SMILES | Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1 |
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| InChI | InChI=1S/C28H18ClF7N4/c29-20-7-9-24(37-15-20)26(14-16-4-2-1-3-5-16,18-10-19(28(34,35)36)12-21(30)11-18)40-25-38-22-8-6-17(27(31,32)33)13-23(22)39-25/h1-13,15H,14H2,(H2,38,39,40) |
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| InChIKey | ZNATYIGMKRKDRO-UHFFFAOYSA-N |
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| XLogP | 8.39 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.92 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 16744751) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is ZNATYIGMKRKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF7N4/c29-20-7-9-24(37-15-20)26(14-16-4-2-1-3-5-16,18-10-19(28(34,35)36)12-21(30)11-18)40-25-38-22-8-6-17(27(31,32)33)13-23(22)39-25/h1-13,15H,14H2,(H2,38,39,40).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 578.92 g/mol, XLogP of 8.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 16744751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).