4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine

C96H67F15N14O15 — CID 158026949

About 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine

4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine (PubChem CID 158026949) has the molecular formula C96H67F15N14O15 and a molecular weight of 1941.64 g/mol. Its IUPAC name is 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine
• PubChem CID: 158026949
• Molecular Formula: C96H67F15N14O15
• Molecular Weight: 1941.64 g/mol
• Exact Mass: 1940.47
• IUPAC Name: 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine
• SMILES: CC(C)CC(=O)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.FC(F)(F)Oc1ccc(-c2ccc3onc(NCc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCNc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ccccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ncccn4)c3c2)cc1
• InChI: InChI=1S/C20H15F3N4O3.C20H18F3NO4.C19H13F3N4O2.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(2)9-15(25)11-26-19-17-10-14(5-8-18(17)28-24-19)13-3-6-16(7-4-13)27-20(21,22)23;20-19(21,22)27-14-5-2-12(3-6-14)13-4-7-16-15(10-13)18(26-28-16)25-11-17-23-8-1-9-24-17;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);3-8,10,12H,9,11H2,1-2H3;1-10H,11H2,(H,25,26);1-11H;1-10H
• InChIKey: FGSGCYWSVCPWDS-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 344.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.64
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?

The IUPAC name of 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine (CID 158026949) is 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine.

What is the SMILES notation for 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?

The canonical SMILES for 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine is CC(C)CC(=O)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.FC(F)(F)Oc1ccc(-c2ccc3onc(NCc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCNc4ncccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ccccn4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(Oc4ncccn4)c3c2)cc1.

What is the InChIKey of 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?

The InChIKey is FGSGCYWSVCPWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3.C20H18F3NO4.C19H13F3N4O2.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(2)9-15(25)11-26-19-17-10-14(5-8-18(17)28-24-19)13-3-6-16(7-4-13)27-20(21,22)23;20-19(21,22)27-14-5-2-12(3-6-14)13-4-7-16-15(10-13)18(26-28-16)25-11-17-23-8-1-9-24-17;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);3-8,10,12H,9,11H2,1-2H3;1-10H,11H2,(H,25,26);1-11H;1-10H.

What are the key properties of 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine?

4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine has a molecular weight of 1941.64 g/mol, XLogP of 25.41, 27 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]pentan-2-one;3-pyridin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-(pyrimidin-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine;3-pyrimidin-2-yloxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;N-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 158026949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).