About 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075330) has the molecular formula C26H25ClF3N5O2
and a molecular weight of 531.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.
Molecular Properties
| Compound Name | 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide |
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| PubChem CID | 178075330 |
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| Molecular Formula | C26H25ClF3N5O2 |
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| Molecular Weight | 531.97 g/mol |
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| Exact Mass | 531.16 |
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| IUPAC Name | 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide |
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| SMILES | CN1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C26H25ClF3N5O2/c1-34-10-12-35(13-11-34)14-15-37-22-8-5-19(25-31-17-23(33-25)26(28,29)30)16-21(22)32-24(36)9-4-18-2-6-20(27)7-3-18/h2-3,5-8,16-17H,10-15H2,1H3,(H,31,33)(H,32,36) |
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| InChIKey | LLZGWKIKNQAAAA-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 73.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.97 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075330) is 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is CN1CCN(CCOc2ccc(-c3ncc(C(F)(F)F)[nH]3)cc2NC(=O)C#Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
The InChIKey is LLZGWKIKNQAAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2/c1-34-10-12-35(13-11-34)14-15-37-22-8-5-19(25-31-17-23(33-25)26(28,29)30)16-21(22)32-24(36)9-4-18-2-6-20(27)7-3-18/h2-3,5-8,16-17H,10-15H2,1H3,(H,31,33)(H,32,36).
What are the key properties of 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?
3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 531.97 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).