About 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 25210693) has the molecular formula C26H33ClF3N3O3
and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid |
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| PubChem CID | 25210693 |
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| Molecular Formula | C26H33ClF3N3O3 |
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| Molecular Weight | 528.02 g/mol |
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| Exact Mass | 527.22 |
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| IUPAC Name | 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid |
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| SMILES | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cc2Cl)CC1 |
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| InChI | InChI=1S/C26H33ClF3N3O3/c1-24(2,22(34)31-21-16-9-15-10-17(21)14-25(12-15,13-16)23(35)36)33-7-5-32(6-8-33)20-4-3-18(11-19(20)27)26(28,29)30/h3-4,11,15-17,21H,5-10,12-14H2,1-2H3,(H,31,34)(H,35,36) |
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| InChIKey | RVOVNUZIMWPJAN-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 72.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.02 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 25210693) is 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is RVOVNUZIMWPJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O3/c1-24(2,22(34)31-21-16-9-15-10-17(21)14-25(12-15,13-16)23(35)36)33-7-5-32(6-8-33)20-4-3-18(11-19(20)27)26(28,29)30/h3-4,11,15-17,21H,5-10,12-14H2,1-2H3,(H,31,34)(H,35,36).
What are the key properties of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 528.02 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25210693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).