About [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
[3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25153109) has the molecular formula C26H29F3N6O2
and a molecular weight of 514.55 g/mol. Its IUPAC name is [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone |
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| PubChem CID | 25153109 |
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| Molecular Formula | C26H29F3N6O2 |
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| Molecular Weight | 514.55 g/mol |
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| Exact Mass | 514.23 |
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| IUPAC Name | [3-cyclopropyl-5-(1H-pyrazol-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]c2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1 |
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| InChI | InChI=1S/C26H29F3N6O2/c27-26(28,29)37-21-7-3-17(4-8-21)24-32-22(18-15-30-31-16-18)23(35(24)20-5-6-20)25(36)34-13-9-19(10-14-34)33-11-1-2-12-33/h3-4,7-8,15-16,19-20H,1-2,5-6,9-14H2,(H,30,31) |
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| InChIKey | QLUSSNSXRQIVBH-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 79.28 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 |
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| MW ≤ 500 | 514.55 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 25153109) is [3-cyclopropyl-5-(1H-pyrazol-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-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(c1c(-c2cn[nH]c2)nc(-c2ccc(OC(F)(F)F)cc2)n1C1CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is QLUSSNSXRQIVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c27-26(28,29)37-21-7-3-17(4-8-21)24-32-22(18-15-30-31-16-18)23(35(24)20-5-6-20)25(36)34-13-9-19(10-14-34)33-11-1-2-12-33/h3-4,7-8,15-16,19-20H,1-2,5-6,9-14H2,(H,30,31).
What are the key properties of [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 514.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25153109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).