About [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
[4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 70802932) has the molecular formula C27H30F3N5O2
and a molecular weight of 513.56 g/mol. Its IUPAC name is [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone |
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| PubChem CID | 70802932 |
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| Molecular Formula | C27H30F3N5O2 |
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| Molecular Weight | 513.56 g/mol |
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| Exact Mass | 513.24 |
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| IUPAC Name | [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone |
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| SMILES | COc1cc(N2CCN(C(=O)N3CCCC3c3ccc(C(F)(F)F)cc3)CC2)ccc1-c1cnn(C)c1 |
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| InChI | InChI=1S/C27H30F3N5O2/c1-32-18-20(17-31-32)23-10-9-22(16-25(23)37-2)33-12-14-34(15-13-33)26(36)35-11-3-4-24(35)19-5-7-21(8-6-19)27(28,29)30/h5-10,16-18,24H,3-4,11-15H2,1-2H3 |
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| InChIKey | KXXUVZYPTWVWKQ-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 53.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 513.56 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 70802932) is [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is COc1cc(N2CCN(C(=O)N3CCCC3c3ccc(C(F)(F)F)cc3)CC2)ccc1-c1cnn(C)c1.
What is the InChIKey of [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is KXXUVZYPTWVWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-32-18-20(17-31-32)23-10-9-22(16-25(23)37-2)33-12-14-34(15-13-33)26(36)35-11-3-4-24(35)19-5-7-21(8-6-19)27(28,29)30/h5-10,16-18,24H,3-4,11-15H2,1-2H3.
What are the key properties of [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 513.56 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methoxy-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70802932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).