About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 72694995) has the molecular formula C28H25ClF3N3O2
and a molecular weight of 527.97 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone |
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| PubChem CID | 72694995 |
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| Molecular Formula | C28H25ClF3N3O2 |
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| Molecular Weight | 527.97 g/mol |
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| Exact Mass | 527.16 |
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| IUPAC Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone |
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| SMILES | COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1 |
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| InChI | InChI=1S/C28H25ClF3N3O2/c1-16-8-9-19(17-6-4-7-18(13-17)37-3)20(12-16)25(36)35-11-5-10-27(35,2)26-33-23-14-21(28(30,31)32)22(29)15-24(23)34-26/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,33,34)/t27-/m0/s1 |
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| InChIKey | SPNKHSFFGNCOPO-MHZLTWQESA-N |
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| XLogP | 7.37 |
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| TPSA | 58.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.97 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (CID 72694995) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is COc1cccc(-c2ccc(C)cc2C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is SPNKHSFFGNCOPO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25ClF3N3O2/c1-16-8-9-19(17-6-4-7-18(13-17)37-3)20(12-16)25(36)35-11-5-10-27(35,2)26-33-23-14-21(28(30,31)32)22(29)15-24(23)34-26/h4,6-9,12-15H,5,10-11H2,1-3H3,(H,33,34)/t27-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 527.97 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 72694995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).