About N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366337) has the molecular formula C26H27ClF3N7O
and a molecular weight of 546.00 g/mol. Its IUPAC name is N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| PubChem CID | 58366337 |
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| Molecular Formula | C26H27ClF3N7O |
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| Molecular Weight | 546.00 g/mol |
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| Exact Mass | 545.19 |
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| IUPAC Name | N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(CCCCN)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1 |
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| InChI | InChI=1S/C26H27ClF3N7O/c1-15-7-8-18(11-23(15)37-14-22(34-35-37)20-13-32-36(3)16(20)2)25(38)33-19-10-17(6-4-5-9-31)24(27)21(12-19)26(28,29)30/h7-8,10-14H,4-6,9,31H2,1-3H3,(H,33,38) |
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| InChIKey | GSDMNUPJMDQCJG-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 103.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 546.00 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The IUPAC name of N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366337) is N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CCCCN)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
The InChIKey is GSDMNUPJMDQCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N7O/c1-15-7-8-18(11-23(15)37-14-22(34-35-37)20-13-32-36(3)16(20)2)25(38)33-19-10-17(6-4-5-9-31)24(27)21(12-19)26(28,29)30/h7-8,10-14H,4-6,9,31H2,1-3H3,(H,33,38).
What are the key properties of N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?
N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 546.00 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutyl)-4-chloro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).