About N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide
N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide (PubChem CID 44524654) has the molecular formula C28H24ClF6N3O2
and a molecular weight of 583.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide |
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| PubChem CID | 44524654 |
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| Molecular Formula | C28H24ClF6N3O2 |
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| Molecular Weight | 583.96 g/mol |
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| Exact Mass | 583.15 |
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| IUPAC Name | N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide |
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| SMILES | CC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1 |
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| InChI | InChI=1S/C28H24ClF6N3O2/c1-18(39)37-21-9-11-26(25(29)14-21)40-13-5-4-12-38(17-20-6-2-3-7-23(20)27(30,31)32)22-10-8-19(16-36)24(15-22)28(33,34)35/h2-3,6-11,14-15H,4-5,12-13,17H2,1H3,(H,37,39) |
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| InChIKey | HWJWNERBANOCCF-UHFFFAOYSA-N |
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| XLogP | 8.07 |
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| TPSA | 65.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.96 |
| LogP ≤ 5 | 8.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide?
The IUPAC name of N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide (CID 44524654) is N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide?
The canonical SMILES for N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCCCCN(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide?
The InChIKey is HWJWNERBANOCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF6N3O2/c1-18(39)37-21-9-11-26(25(29)14-21)40-13-5-4-12-38(17-20-6-2-3-7-23(20)27(30,31)32)22-10-8-19(16-36)24(15-22)28(33,34)35/h2-3,6-11,14-15H,4-5,12-13,17H2,1H3,(H,37,39).
What are the key properties of N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide?
N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide has a molecular weight of 583.96 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]butoxy]phenyl]acetamide is sourced from PubChem (CID 44524654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).