About 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 56646150) has the molecular formula C32H34FN3O5S
and a molecular weight of 591.71 g/mol. Its IUPAC name is 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
Molecular Properties
| Compound Name | 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one |
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| PubChem CID | 56646150 |
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| Molecular Formula | C32H34FN3O5S |
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| Molecular Weight | 591.71 g/mol |
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| Exact Mass | 591.22 |
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| IUPAC Name | 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one |
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| SMILES | CC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC1)C(=O)C2 |
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| InChI | InChI=1S/C32H34FN3O5S/c1-31(2)23-14-15-32(31,29(37)20-23)21-42(39,40)36-18-16-35(17-19-36)30(38)28-5-3-4-27(34-28)22-6-10-25(11-7-22)41-26-12-8-24(33)9-13-26/h3-13,23H,14-21H2,1-2H3 |
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| InChIKey | KVHNDCTZKOQXIO-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 96.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.71 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 56646150) is 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(C(=O)c3cccc(-c4ccc(Oc5ccc(F)cc5)cc4)n3)CC1)C(=O)C2.
What is the InChIKey of 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KVHNDCTZKOQXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5S/c1-31(2)23-14-15-32(31,29(37)20-23)21-42(39,40)36-18-16-35(17-19-36)30(38)28-5-3-4-27(34-28)22-6-10-25(11-7-22)41-26-12-8-24(33)9-13-26/h3-13,23H,14-21H2,1-2H3.
What are the key properties of 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 591.71 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carbonyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 56646150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).