3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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

C135H102F21N19O21 — CID 159151607

About 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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 159151607) has the molecular formula C135H102F21N19O21 and a molecular weight of 2725.37 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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: 159151607
• Molecular Formula: C135H102F21N19O21
• Molecular Weight: 2725.37 g/mol
• Exact Mass: 2723.72
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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: CC(C)CC(=O)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.CN1CCN(c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CC1.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.O=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1
• InChI: InChI=1S/C20H15F3N4O3.C20H17F3N2O4.C20H18F3NO4.C19H13F3N4O2.C19H18F3N3O2.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;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;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;1-24-8-10-25(11-9-24)18-16-12-14(4-7-17(16)27-23-18)13-2-5-15(6-3-13)26-19(20,21)22;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);3-8,11H,1-2,9-10,12H2;3-8,10,12H,9,11H2,1-2H3;1-10H,11H2,(H,25,26);2-7,12H,8-11H2,1H3;1-11H;1-10H
• InChIKey: KJJDHSRVIGTPTI-UHFFFAOYSA-N
• XLogP: 33.95
• TPSA: 451.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.37
LogP ≤ 5	33.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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 159151607) is 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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 CC(C)CC(=O)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.CN1CCN(c2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CC1.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.O=C(COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12)N1CCCC1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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 KJJDHSRVIGTPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3.C20H17F3N2O4.C20H18F3NO4.C19H13F3N4O2.C19H18F3N3O2.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;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;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;1-24-8-10-25(11-9-24)18-16-12-14(4-7-17(16)27-23-18)13-2-5-15(6-3-13)26-19(20,21)22;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);3-8,11H,1-2,9-10,12H2;3-8,10,12H,9,11H2,1-2H3;1-10H,11H2,(H,25,26);2-7,12H,8-11H2,1H3;1-11H;1-10H.

What are the key properties of 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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 2725.37 g/mol, XLogP of 33.95, 35 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;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;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 159151607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).