About N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide (PubChem CID 118131581) has the molecular formula C29H34F3N5O3
and a molecular weight of 557.62 g/mol. Its IUPAC name is N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide.
Molecular Properties
| Compound Name | N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide |
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| PubChem CID | 118131581 |
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| Molecular Formula | C29H34F3N5O3 |
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| Molecular Weight | 557.62 g/mol |
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| Exact Mass | 557.26 |
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| IUPAC Name | N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide |
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| SMILES | O=C(CN1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)NCc1cc(C2CC2)n(-c2ccccc2)n1 |
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| InChI | InChI=1S/C29H34F3N5O3/c30-29(31,32)22-8-10-26(11-9-22)40-20-25(38)18-35-12-14-36(15-13-35)19-28(39)33-17-23-16-27(21-6-7-21)37(34-23)24-4-2-1-3-5-24/h1-5,8-11,16,21,25,38H,6-7,12-15,17-20H2,(H,33,39) |
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| InChIKey | AMADZYVSYAORMJ-UHFFFAOYSA-N |
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| XLogP | 3.44 |
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| TPSA | 82.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.62 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide (CID 118131581) is N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CC(O)COc2ccc(C(F)(F)F)cc2)CC1)NCc1cc(C2CC2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
The InChIKey is AMADZYVSYAORMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c30-29(31,32)22-8-10-26(11-9-22)40-20-25(38)18-35-12-14-36(15-13-35)19-28(39)33-17-23-16-27(21-6-7-21)37(34-23)24-4-2-1-3-5-24/h1-5,8-11,16,21,25,38H,6-7,12-15,17-20H2,(H,33,39).
What are the key properties of N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide?
N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 557.62 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropyl-1-phenylpyrazol-3-yl)methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 118131581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).