About 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 57411330) has the molecular formula C21H17ClF3N3O3
and a molecular weight of 451.83 g/mol. Its IUPAC name is 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 57411330 |
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| Molecular Formula | C21H17ClF3N3O3 |
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| Molecular Weight | 451.83 g/mol |
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| Exact Mass | 451.09 |
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| IUPAC Name | 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid |
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| SMILES | Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1 |
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| InChI | InChI=1S/C21H17ClF3N3O3/c1-11-6-17(31-10-20(4-5-20)19(29)30)26-8-14(11)12-2-3-13(15(22)7-12)18-27-9-16(28-18)21(23,24)25/h2-3,6-9H,4-5,10H2,1H3,(H,27,28)(H,29,30) |
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| InChIKey | RQAJENVNEYDJLO-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 88.10 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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.83 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 57411330) is 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)c(Cl)c1.
What is the InChIKey of 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is RQAJENVNEYDJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-11-6-17(31-10-20(4-5-20)19(29)30)26-8-14(11)12-2-3-13(15(22)7-12)18-27-9-16(28-18)21(23,24)25/h2-3,6-9H,4-5,10H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 451.83 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57411330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).