About 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441761) has the molecular formula C27H33ClF3N5O2
and a molecular weight of 552.04 g/mol. Its IUPAC name is 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid |
|---|
| PubChem CID | 87441761 |
|---|
| Molecular Formula | C27H33ClF3N5O2 |
|---|
| Molecular Weight | 552.04 g/mol |
|---|
| Exact Mass | 551.23 |
|---|
| IUPAC Name | 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid |
|---|
| SMILES | CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cc2Cl)CC1 |
|---|
| InChI | InChI=1S/C27H33ClF3N5O2/c1-25(2,36-7-5-35(6-8-36)21-4-3-19(11-20(21)28)27(29,30)31)23(33-15-32)34-22-17-9-16-10-18(22)14-26(12-16,13-17)24(37)38/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,33,34)(H,37,38) |
|---|
| InChIKey | UYKPZVCEMVZMTG-UHFFFAOYSA-N |
|---|
| XLogP | 5.01 |
|---|
| TPSA | 91.96 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 552.04 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441761) is 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is UYKPZVCEMVZMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N5O2/c1-25(2,36-7-5-35(6-8-36)21-4-3-19(11-20(21)28)27(29,30)31)23(33-15-32)34-22-17-9-16-10-18(22)14-26(12-16,13-17)24(37)38/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,33,34)(H,37,38).
What are the key properties of 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 552.04 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).