About N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 155810224) has the molecular formula C31H26F3N5O2
and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 155810224 |
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| Molecular Formula | C31H26F3N5O2 |
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| Molecular Weight | 557.58 g/mol |
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| Exact Mass | 557.20 |
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| IUPAC Name | N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide |
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| SMILES | COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)c3cccc(C(F)(F)F)c3)c2)c1 |
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| InChI | InChI=1S/C31H26F3N5O2/c1-41-26-12-6-7-22(18-26)29-27(20-39(38-29)25-10-3-2-4-11-25)21-13-14-35-28(19-21)36-15-16-37-30(40)23-8-5-9-24(17-23)31(32,33)34/h2-14,17-20H,15-16H2,1H3,(H,35,36)(H,37,40) |
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| InChIKey | HOHINTQLSMHPRK-UHFFFAOYSA-N |
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| XLogP | 6.47 |
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| TPSA | 81.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 557.58 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 155810224) is N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide is COc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc(NCCNC(=O)c3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HOHINTQLSMHPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N5O2/c1-41-26-12-6-7-22(18-26)29-27(20-39(38-29)25-10-3-2-4-11-25)21-13-14-35-28(19-21)36-15-16-37-30(40)23-8-5-9-24(17-23)31(32,33)34/h2-14,17-20H,15-16H2,1H3,(H,35,36)(H,37,40).
What are the key properties of N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155810224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).