About [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (PubChem CID 72694996) 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-(3-fluorophenyl)-5-methylphenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone |
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| PubChem CID | 72694996 |
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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-(3-fluorophenyl)-5-methylphenyl]methanone |
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| SMILES | Cc1ccc(-c2cccc(F)c2)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/c1-15-7-8-18(16-5-3-6-17(29)12-16)19(11-15)24(36)35-10-4-9-26(35,2)25-33-22-13-20(27(30,31)32)21(28)14-23(22)34-25/h3,5-8,11-14H,4,9-10H2,1-2H3,(H,33,34)/t26-/m0/s1 |
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| InChIKey | ZCMHEZQPLZZTAZ-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-(3-fluorophenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone (CID 72694996) is [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-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-(3-fluorophenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone is Cc1ccc(-c2cccc(F)c2)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-(3-fluorophenyl)-5-methylphenyl]methanone?
The InChIKey is ZCMHEZQPLZZTAZ-SANMLTNESA-N. The full InChI is InChI=1S/C27H22ClF4N3O/c1-15-7-8-18(16-5-3-6-17(29)12-16)19(11-15)24(36)35-10-4-9-26(35,2)25-33-22-13-20(27(30,31)32)21(28)14-23(22)34-25/h3,5-8,11-14H,4,9-10H2,1-2H3,(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-(3-fluorophenyl)-5-methylphenyl]methanone?
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(3-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-(3-fluorophenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 72694996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).