About N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide
N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide (PubChem CID 175700963) has the molecular formula C20H19ClF4N4O3
and a molecular weight of 474.84 g/mol. Its IUPAC name is N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide.
Molecular Properties
| Compound Name | N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide |
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| PubChem CID | 175700963 |
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| Molecular Formula | C20H19ClF4N4O3 |
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| Molecular Weight | 474.84 g/mol |
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| Exact Mass | 474.11 |
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| IUPAC Name | N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide |
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| SMILES | O=C(COC1(OC(F)(F)F)CCC1)NC12CC(c3cn(-c4ccc(Cl)c(F)c4)nn3)(C1)C2 |
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| InChI | InChI=1S/C20H19ClF4N4O3/c21-13-3-2-12(6-14(13)22)29-7-15(27-28-29)17-9-18(10-17,11-17)26-16(30)8-31-19(4-1-5-19)32-20(23,24)25/h2-3,6-7H,1,4-5,8-11H2,(H,26,30) |
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| InChIKey | QASIFMQPSLTMAX-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 78.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.84 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The IUPAC name of N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide (CID 175700963) is N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide.
What is the SMILES notation for N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The canonical SMILES for N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide is O=C(COC1(OC(F)(F)F)CCC1)NC12CC(c3cn(-c4ccc(Cl)c(F)c4)nn3)(C1)C2.
What is the InChIKey of N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide?
The InChIKey is QASIFMQPSLTMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O3/c21-13-3-2-12(6-14(13)22)29-7-15(27-28-29)17-9-18(10-17,11-17)26-16(30)8-31-19(4-1-5-19)32-20(23,24)25/h2-3,6-7H,1,4-5,8-11H2,(H,26,30).
What are the key properties of N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide?
N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide has a molecular weight of 474.84 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-chloro-3-fluorophenyl)triazol-4-yl]-1-bicyclo[1.1.1]pentanyl]-2-[1-(trifluoromethoxy)cyclobutyl]oxyacetamide is sourced from PubChem (CID 175700963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).