About [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
[3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25153110) has the molecular formula C25H28F3N7O2
and a molecular weight of 515.54 g/mol. Its IUPAC name is [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 25153110 |
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| Molecular Formula | C25H28F3N7O2 |
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| Molecular Weight | 515.54 g/mol |
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| Exact Mass | 515.23 |
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| IUPAC Name | [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| SMILES | O=C(c1c(-c2cn[nH]n2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1 |
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| InChI | InChI=1S/C25H28F3N7O2/c26-25(27,28)37-19-7-3-16(4-8-19)23-30-21(20-15-29-32-31-20)22(35(23)18-5-6-18)24(36)34-13-9-17(10-14-34)33-11-1-2-12-33/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2,(H,29,31,32) |
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| InChIKey | OALNECBXSOCCPO-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 92.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 515.54 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25153110) is [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2cn[nH]n2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is OALNECBXSOCCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c26-25(27,28)37-19-7-3-16(4-8-19)23-30-21(20-15-29-32-31-20)22(35(23)18-5-6-18)24(36)34-13-9-17(10-14-34)33-11-1-2-12-33/h3-4,7-8,15,17-18H,1-2,5-6,9-14H2,(H,29,31,32).
What are the key properties of [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 515.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25153110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).