About N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627638) has the molecular formula C20H15ClF6N2O3
and a molecular weight of 480.79 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
Molecular Properties
| Compound Name | N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide |
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| PubChem CID | 146627638 |
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| Molecular Formula | C20H15ClF6N2O3 |
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| Molecular Weight | 480.79 g/mol |
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| Exact Mass | 480.07 |
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| IUPAC Name | N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide |
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| SMILES | O=C(Nc1ccc(C(F)(F)F)c(Cl)n1)C1C2CC(O)C(O2)C1c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C20H15ClF6N2O3/c21-17-10(20(25,26)27)4-5-13(28-17)29-18(31)15-12-7-11(30)16(32-12)14(15)8-2-1-3-9(6-8)19(22,23)24/h1-6,11-12,14-16,30H,7H2,(H,28,29,31) |
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| InChIKey | OURSPUYWWBBMMC-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 71.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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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 | 480.79 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627638) is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)n1)C1C2CC(O)C(O2)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OURSPUYWWBBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF6N2O3/c21-17-10(20(25,26)27)4-5-13(28-17)29-18(31)15-12-7-11(30)16(32-12)14(15)8-2-1-3-9(6-8)19(22,23)24/h1-6,11-12,14-16,30H,7H2,(H,28,29,31).
What are the key properties of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 480.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).