About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 154698417) has the molecular formula C24H24ClF4N3O3
and a molecular weight of 513.92 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide |
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| PubChem CID | 154698417 |
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| Molecular Formula | C24H24ClF4N3O3 |
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| Molecular Weight | 513.92 g/mol |
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| Exact Mass | 513.14 |
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| IUPAC Name | 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide |
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| SMILES | O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)CC2 |
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| InChI | InChI=1S/C24H24ClF4N3O3/c25-18-4-3-17(11-19(18)26)35-14-20(33)32-23-8-5-22(6-9-23,7-10-23)21(34)31-13-16-2-1-15(12-30-16)24(27,28)29/h1-4,11-12H,5-10,13-14H2,(H,31,34)(H,32,33) |
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| InChIKey | WKZUAQBWWLGCOL-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 80.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.92 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 154698417) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is WKZUAQBWWLGCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N3O3/c25-18-4-3-17(11-19(18)26)35-14-20(33)32-23-8-5-22(6-9-23,7-10-23)21(34)31-13-16-2-1-15(12-30-16)24(27,28)29/h1-4,11-12H,5-10,13-14H2,(H,31,34)(H,32,33).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 513.92 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 154698417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).