About N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide (PubChem CID 70815436) has the molecular formula C22H20ClF4N3O3
and a molecular weight of 485.87 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide.
Molecular Properties
| Compound Name | N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide |
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| PubChem CID | 70815436 |
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| Molecular Formula | C22H20ClF4N3O3 |
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| Molecular Weight | 485.87 g/mol |
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| Exact Mass | 485.11 |
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| IUPAC Name | N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide |
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| SMILES | O=C(Cc1ccc(COCCO)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1 |
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| InChI | InChI=1S/C22H20ClF4N3O3/c23-16-2-1-3-17(10-16)30-18(11-20(29-30)22(25,26)27)12-28-21(32)9-14-4-5-15(19(24)8-14)13-33-7-6-31/h1-5,8,10-11,31H,6-7,9,12-13H2,(H,28,32) |
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| InChIKey | FTEIQEQXNXGOLI-UHFFFAOYSA-N |
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| XLogP | 4.05 |
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| TPSA | 76.38 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.87 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide (CID 70815436) is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide is O=C(Cc1ccc(COCCO)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide?
The InChIKey is FTEIQEQXNXGOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O3/c23-16-2-1-3-17(10-16)30-18(11-20(29-30)22(25,26)27)12-28-21(32)9-14-4-5-15(19(24)8-14)13-33-7-6-31/h1-5,8,10-11,31H,6-7,9,12-13H2,(H,28,32).
What are the key properties of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide?
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide has a molecular weight of 485.87 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3-fluoro-4-(2-hydroxyethoxymethyl)phenyl]acetamide is sourced from PubChem (CID 70815436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).