3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine
C116H79F18N17O19 — CID 158939285
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine
SMILESCc1nccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCNc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ccccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ncccn4)c3c2)cc1.O=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1
InChIInChI=1S/C20H15F3N4O3.C20H14F3N3O3.C20H17F3N2O4.C19H12F3N3O3.C19H11F3N2O3.C18H10F3N3O3/c21-20(22,23)29-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(27-30-17)28-11-10-26-19-24-8-1-9-25-19;1-12-17(25-9-8-24-12)11-27-19-16-10-14(4-7-18(16)29-26-19)13-2-5-15(6-3-13)28-20(21,22)23;21-20(22,23)28-15-6-3-13(4-7-15)14-5-8-17-16(11-14)19(24-29-17)27-12-18(26)25-9-1-2-10-25;20-19(21,22)27-15-4-1-12(2-5-15)13-3-6-17-16(9-13)18(25-28-17)26-11-14-10-23-7-8-24-14;20-19(21,22)26-14-7-4-12(5-8-14)13-6-9-16-15(11-13)18(24-27-16)25-17-3-1-2-10-23-17;19-18(20,21)26-13-5-2-11(3-6-13)12-4-7-15-14(10-12)16(24-27-15)25-17-22-8-1-9-23-17/h1-9,12H,10-11H2,(H,24,25,26);2-10H,11H2,1H3;3-8,11H,1-2,9-10,12H2;1-10H,11H2;1-11H;1-10H
InChIKeyJKAUPCXRWASZAM-UHFFFAOYSA-N
MW2356.97 g/mol
LogP29.46
Rot. Bonds30
About 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine
3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine (PubChem CID 158939285) has the molecular formula C116H79F18N17O19 and a molecular weight of 2356.97 g/mol. Its IUPAC name is 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine |
|---|---|
| PubChem CID | 158939285 |
| Molecular Formula | C116H79F18N17O19 |
| Molecular Weight | 2356.97 g/mol |
| Exact Mass | 2355.55 |
| IUPAC Name | 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine |
| SMILES | Cc1nccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCNc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ccccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ncccn4)c3c2)cc1.O=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1 |
| InChI | InChI=1S/C20H15F3N4O3.C20H14F3N3O3.C20H17F3N2O4.C19H12F3N3O3.C19H11F3N2O3.C18H10F3N3O3/c21-20(22,23)29-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(27-30-17)28-11-10-26-19-24-8-1-9-25-19;1-12-17(25-9-8-24-12)11-27-19-16-10-14(4-7-18(16)29-26-19)13-2-5-15(6-3-13)28-20(21,22)23;21-20(22,23)28-15-6-3-13(4-7-15)14-5-8-17-16(11-14)19(24-29-17)27-12-18(26)25-9-1-2-10-25;20-19(21,22)27-15-4-1-12(2-5-15)13-3-6-17-16(9-13)18(25-28-17)26-11-14-10-23-7-8-24-14;20-19(21,22)26-14-7-4-12(5-8-14)13-6-9-16-15(11-13)18(24-27-16)25-17-3-1-2-10-23-17;19-18(20,21)26-13-5-2-11(3-6-13)12-4-7-15-14(10-12)16(24-27-15)25-17-22-8-1-9-23-17/h1-9,12H,10-11H2,(H,24,25,26);2-10H,11H2,1H3;3-8,11H,1-2,9-10,12H2;1-10H,11H2;1-11H;1-10H |
| InChIKey | JKAUPCXRWASZAM-UHFFFAOYSA-N |
| XLogP | 29.46 |
| TPSA | 415.29 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2356.97 |
| LogP ≤ 5 | 29.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?
The IUPAC name of 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine (CID 158939285) is 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine.
What is the SMILES notation for 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?
The canonical SMILES for 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine is Cc1nccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCNc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ccccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ncccn4)c3c2)cc1.O=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1.
What is the InChIKey of 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?
The InChIKey is JKAUPCXRWASZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3.C20H14F3N3O3.C20H17F3N2O4.C19H12F3N3O3.C19H11F3N2O3.C18H10F3N3O3/c21-20(22,23)29-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(27-30-17)28-11-10-26-19-24-8-1-9-25-19;1-12-17(25-9-8-24-12)11-27-19-16-10-14(4-7-18(16)29-26-19)13-2-5-15(6-3-13)28-20(21,22)23;21-20(22,23)28-15-6-3-13(4-7-15)14-5-8-17-16(11-14)19(24-29-17)27-12-18(26)25-9-1-2-10-25;20-19(21,22)27-15-4-1-12(2-5-15)13-3-6-17-16(9-13)18(25-28-17)26-11-14-10-23-7-8-24-14;20-19(21,22)26-14-7-4-12(5-8-14)13-6-9-16-15(11-13)18(24-27-16)25-17-3-1-2-10-23-17;19-18(20,21)26-13-5-2-11(3-6-13)12-4-7-15-14(10-12)16(24-27-15)25-17-22-8-1-9-23-17/h1-9,12H,10-11H2,(H,24,25,26);2-10H,11H2,1H3;3-8,11H,1-2,9-10,12H2;1-10H,11H2;1-11H;1-10H.
What are the key properties of 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?
3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine has a molecular weight of 2356.97 g/mol, XLogP of 29.46, 30 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpyrazin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(pyrazin-2-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-pyrrolidin-1-yl-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethanone;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 158939285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158939285 — identifiers, structure, computed properties (public domain)
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