About [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate
[3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate (PubChem CID 146425997) has the molecular formula C29H22ClF4N3O4
and a molecular weight of 587.96 g/mol. Its IUPAC name is [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate.
Molecular Properties
| Compound Name | [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate |
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| PubChem CID | 146425997 |
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| Molecular Formula | C29H22ClF4N3O4 |
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| Molecular Weight | 587.96 g/mol |
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| Exact Mass | 587.12 |
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| IUPAC Name | [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate |
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| SMILES | O=C(OC12CC(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)(C1)C2)c1ccccc1 |
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| InChI | InChI=1S/C29H22ClF4N3O4/c30-20-10-21(31)24(35-11-20)37-13-22(38)36(12-17-6-8-19(9-7-17)29(32,33)34)23(25(37)39)27-14-28(15-27,16-27)41-26(40)18-4-2-1-3-5-18/h1-11,23H,12-16H2 |
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| InChIKey | NYVBXZVRAXOEPV-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 79.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.96 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate?
The IUPAC name of [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate (CID 146425997) is [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate.
What is the SMILES notation for [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate?
The canonical SMILES for [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate is O=C(OC12CC(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)(C1)C2)c1ccccc1.
What is the InChIKey of [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate?
The InChIKey is NYVBXZVRAXOEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF4N3O4/c30-20-10-21(31)24(35-11-20)37-13-22(38)36(12-17-6-8-19(9-7-17)29(32,33)34)23(25(37)39)27-14-28(15-27,16-27)41-26(40)18-4-2-1-3-5-18/h1-11,23H,12-16H2.
What are the key properties of [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate?
[3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate has a molecular weight of 587.96 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]-1-bicyclo[1.1.1]pentanyl] benzoate is sourced from PubChem (CID 146425997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).