About 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 146608995) has the molecular formula C29H27ClFN3O4
and a molecular weight of 536.00 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid |
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| PubChem CID | 146608995 |
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| Molecular Formula | C29H27ClFN3O4 |
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| Molecular Weight | 536.00 g/mol |
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| Exact Mass | 535.17 |
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| IUPAC Name | 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid |
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| SMILES | Cn1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21 |
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| InChI | InChI=1S/C29H27ClFN3O4/c1-29(21-8-7-19(30)15-22(21)31)37-25-5-3-4-20(27(25)38-29)17-10-12-34(13-11-17)16-26-32-23-9-6-18(28(35)36)14-24(23)33(26)2/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,35,36)/t29-/m0/s1 |
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| InChIKey | KKVUJLLCGFSOMG-LJAQVGFWSA-N |
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| XLogP | 6.09 |
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| TPSA | 76.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 536.00 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid (CID 146608995) is 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is Cn1c(CN2CCC(c3cccc4c3O[C@@](C)(c3ccc(Cl)cc3F)O4)CC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is KKVUJLLCGFSOMG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27ClFN3O4/c1-29(21-8-7-19(30)15-22(21)31)37-25-5-3-4-20(27(25)38-29)17-10-12-34(13-11-17)16-26-32-23-9-6-18(28(35)36)14-24(23)33(26)2/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,35,36)/t29-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid?
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 536.00 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 146608995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).