About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 72695098) has the molecular formula C27H22ClF4N3O
and a molecular weight of 515.94 g/mol. Its IUPAC name is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone |
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| PubChem CID | 72695098 |
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| Molecular Formula | C27H22ClF4N3O |
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| Molecular Weight | 515.94 g/mol |
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| Exact Mass | 515.14 |
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| IUPAC Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone |
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| SMILES | Cc1ccc(-c2ccccc2F)c(C(=O)N2CCC[C@@]2(C)c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1 |
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| InChI | InChI=1S/C27H22ClF4N3O/c1-15-8-9-16(17-6-3-4-7-21(17)29)18(12-15)24(36)35-11-5-10-26(35,2)25-33-22-13-19(27(30,31)32)20(28)14-23(22)34-25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,33,34)/t26-/m0/s1 |
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| InChIKey | XYCKHVGUGDRECK-SANMLTNESA-N |
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| XLogP | 7.50 |
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| TPSA | 48.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.94 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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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-(2-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone (CID 72695098) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2ccccc2F)c(C(=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-(2-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is XYCKHVGUGDRECK-SANMLTNESA-N. The full InChI is InChI=1S/C27H22ClF4N3O/c1-15-8-9-16(17-6-3-4-7-21(17)29)18(12-15)24(36)35-11-5-10-26(35,2)25-33-22-13-19(27(30,31)32)20(28)14-23(22)34-25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,33,34)/t26-/m0/s1.
What are the key properties of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone has a molecular weight of 515.94 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-(2-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 72695098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).