About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide (PubChem CID 171067486) has the molecular formula C23H24ClF3N8O2
and a molecular weight of 536.95 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
Molecular Properties
| Compound Name | 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide |
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| PubChem CID | 171067486 |
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| Molecular Formula | C23H24ClF3N8O2 |
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| Molecular Weight | 536.95 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide |
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| SMILES | O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2ccnn2)cc2[nH]ncc12 |
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| InChI | InChI=1S/C23H24ClF3N8O2/c24-18-10-15(2-3-21(18)37-23(25,26)27)13-28-7-4-22(36)30-6-1-5-29-19-11-16(35-9-8-31-34-35)12-20-17(19)14-32-33-20/h2-3,8-12,14,28-29H,1,4-7,13H2,(H,30,36)(H,32,33) |
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| InChIKey | CYDKYALLDBGCFQ-UHFFFAOYSA-N |
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| XLogP | 3.79 |
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| TPSA | 121.78 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 536.95 |
| LogP ≤ 5 | 3.79 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide (CID 171067486) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cc(-n2ccnn2)cc2[nH]ncc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
The InChIKey is CYDKYALLDBGCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N8O2/c24-18-10-15(2-3-21(18)37-23(25,26)27)13-28-7-4-22(36)30-6-1-5-29-19-11-16(35-9-8-31-34-35)12-20-17(19)14-32-33-20/h2-3,8-12,14,28-29H,1,4-7,13H2,(H,30,36)(H,32,33).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide has a molecular weight of 536.95 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-[[6-(triazol-1-yl)-1H-indazol-4-yl]amino]propyl]propanamide is sourced from PubChem (CID 171067486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).