About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 151783984) has the molecular formula C24H25ClF3N3O4
and a molecular weight of 511.93 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
Molecular Properties
| Compound Name | 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide |
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| PubChem CID | 151783984 |
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| Molecular Formula | C24H25ClF3N3O4 |
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| Molecular Weight | 511.93 g/mol |
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| Exact Mass | 511.15 |
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| IUPAC Name | 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-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(OC(F)F)cn3)(CC1)CC2 |
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| InChI | InChI=1S/C24H25ClF3N3O4/c25-18-4-3-16(11-19(18)26)34-14-20(32)31-24-8-5-23(6-9-24,7-10-24)21(33)30-12-15-1-2-17(13-29-15)35-22(27)28/h1-4,11,13,22H,5-10,12,14H2,(H,30,33)(H,31,32) |
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| InChIKey | RVFBPLPNLLPAEM-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 89.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 511.93 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 151783984) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-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-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(C(=O)NCc3ccc(OC(F)F)cn3)(CC1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is RVFBPLPNLLPAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O4/c25-18-4-3-16(11-19(18)26)34-14-20(32)31-24-8-5-23(6-9-24,7-10-24)21(33)30-12-15-1-2-17(13-29-15)35-22(27)28/h1-4,11,13,22H,5-10,12,14H2,(H,30,33)(H,31,32).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 511.93 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 151783984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).