About 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide
3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide (PubChem CID 88930016) has the molecular formula C27H25ClF7NOSi
and a molecular weight of 576.03 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide.
Molecular Properties
| Compound Name | 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide |
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| PubChem CID | 88930016 |
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| Molecular Formula | C27H25ClF7NOSi |
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| Molecular Weight | 576.03 g/mol |
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| Exact Mass | 575.13 |
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| IUPAC Name | 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide |
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| SMILES | C[Si](C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1 |
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| InChI | InChI=1S/C27H25ClF7NOSi/c1-38(2,3)21-9-7-18(8-10-21)16-36(12-11-17-5-4-6-19(13-17)26(30,31)32)25(37)22-14-20(27(33,34)35)15-23(28)24(22)29/h4-10,13-15H,11-12,16H2,1-3H3 |
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| InChIKey | SGCCGVKWUWCDSZ-UHFFFAOYSA-N |
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| XLogP | 7.95 |
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| TPSA | 20.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.03 |
| LogP ≤ 5 | 7.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide?
The IUPAC name of 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide (CID 88930016) is 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide?
The canonical SMILES for 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide is C[Si](C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1.
What is the InChIKey of 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide?
The InChIKey is SGCCGVKWUWCDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF7NOSi/c1-38(2,3)21-9-7-18(8-10-21)16-36(12-11-17-5-4-6-19(13-17)26(30,31)32)25(37)22-14-20(27(33,34)35)15-23(28)24(22)29/h4-10,13-15H,11-12,16H2,1-3H3.
What are the key properties of 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide?
3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide has a molecular weight of 576.03 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(4-trimethylsilylphenyl)methyl]benzamide is sourced from PubChem (CID 88930016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).