About 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile
2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile (PubChem CID 16743222) has the molecular formula C28H18ClF4N5
and a molecular weight of 535.93 g/mol. Its IUPAC name is 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile |
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| PubChem CID | 16743222 |
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| Molecular Formula | C28H18ClF4N5 |
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| Molecular Weight | 535.93 g/mol |
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| Exact Mass | 535.12 |
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| IUPAC Name | 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile |
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| SMILES | N#Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1 |
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| InChI | InChI=1S/C28H18ClF4N5/c29-21-7-9-25(35-16-21)27(14-17-4-2-1-3-5-17,19-11-20(28(31,32)33)13-22(30)12-19)38-26-36-23-8-6-18(15-34)10-24(23)37-26/h1-13,16H,14H2,(H2,36,37,38)/t27-/m1/s1 |
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| InChIKey | YVHAZWLLLOSFAV-HHHXNRCGSA-N |
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| XLogP | 7.24 |
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| TPSA | 77.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 535.93 |
| LogP ≤ 5 | 7.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile (CID 16743222) is 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2nc(N[C@](Cc3ccccc3)(c3cc(F)cc(C(F)(F)F)c3)c3ccc(Cl)cn3)[nH]c2c1.
What is the InChIKey of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile?
The InChIKey is YVHAZWLLLOSFAV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H18ClF4N5/c29-21-7-9-25(35-16-21)27(14-17-4-2-1-3-5-17,19-11-20(28(31,32)33)13-22(30)12-19)38-26-36-23-8-6-18(15-34)10-24(23)37-26/h1-13,16H,14H2,(H2,36,37,38)/t27-/m1/s1.
What are the key properties of 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile?
2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile has a molecular weight of 535.93 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 16743222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).