2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine
C77H66F10N18O3 — CID 158783917
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1.CC(Cc1ccccc1)NCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.Fc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1
InChIInChI=1S/2C26H23F3N6O.C25H20F4N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24;1-17(14-18-8-3-2-4-9-18)30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24;26-17-10-8-16(9-11-17)12-13-30-14-18-4-3-5-19(31-18)15-36-23-21-7-2-1-6-20(21)22-32-33-24(25(27,28)29)35(22)34-23/h2*2-13,17,30H,14-16H2,1H3;1-11,30H,12-15H2
InChIKeyIRKYRGCTYHTVFM-UHFFFAOYSA-N
MW1481.48 g/mol
LogP14.90
Rot. Bonds24
About 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine
2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine (PubChem CID 158783917) has the molecular formula C77H66F10N18O3 and a molecular weight of 1481.48 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine.
Molecular Properties
| Compound Name | 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine |
|---|---|
| PubChem CID | 158783917 |
| Molecular Formula | C77H66F10N18O3 |
| Molecular Weight | 1481.48 g/mol |
| Exact Mass | 1480.54 |
| IUPAC Name | 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine |
| SMILES | CC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1.CC(Cc1ccccc1)NCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.Fc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1 |
| InChI | InChI=1S/2C26H23F3N6O.C25H20F4N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24;1-17(14-18-8-3-2-4-9-18)30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24;26-17-10-8-16(9-11-17)12-13-30-14-18-4-3-5-19(31-18)15-36-23-21-7-2-1-6-20(21)22-32-33-24(25(27,28)29)35(22)34-23/h2*2-13,17,30H,14-16H2,1H3;1-11,30H,12-15H2 |
| InChIKey | IRKYRGCTYHTVFM-UHFFFAOYSA-N |
| XLogP | 14.90 |
| TPSA | 231.69 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1481.48 |
| LogP ≤ 5 | 14.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine (CID 158783917) is 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine is CC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1.CC(Cc1ccccc1)NCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.Fc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is IRKYRGCTYHTVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23F3N6O.C25H20F4N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24;1-17(14-18-8-3-2-4-9-18)30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24;26-17-10-8-16(9-11-17)12-13-30-14-18-4-3-5-19(31-18)15-36-23-21-7-2-1-6-20(21)22-32-33-24(25(27,28)29)35(22)34-23/h2*2-13,17,30H,14-16H2,1H3;1-11,30H,12-15H2.
What are the key properties of 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 1481.48 g/mol, XLogP of 14.90, 24 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine;1-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-2-amine;2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 158783917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158783917 — identifiers, structure, computed properties (public domain)
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