3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C125H91F18N18O19+ — CID 159447222

About 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 159447222) has the molecular formula C125H91F18N18O19+ and a molecular weight of 2491.17 g/mol. Its IUPAC name is 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• PubChem CID: 159447222
• Molecular Formula: C125H91F18N18O19+
• Molecular Weight: 2491.17 g/mol
• Exact Mass: 2489.64
• IUPAC Name: 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• SMILES: C=C1CC[C@@H](COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)N1.COc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCC4=NC=CC4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCn4cnnc4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4[nH]cc[n+]4-c4ccccc4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnn(-c5ccccn5)c4)c3c2)cc1
• InChI: InChI=1S/C24H16F3N3O3.C23H15F3N4O3.C20H14F3N3O4.C20H17F3N2O3.C20H15F3N2O3.C18H13F3N4O3/c25-24(26,27)32-19-9-6-16(7-10-19)17-8-11-21-20(14-17)23(29-33-21)31-15-22-28-12-13-30(22)18-4-2-1-3-5-18;24-23(25,26)32-18-7-4-16(5-8-18)17-6-9-20-19(11-17)22(29-33-20)31-14-15-12-28-30(13-15)21-3-1-2-10-27-21;1-27-18-8-9-24-17(25-18)11-28-19-15-10-13(4-7-16(15)30-26-19)12-2-5-14(6-3-12)29-20(21,22)23;1-12-2-6-15(24-12)11-26-19-17-10-14(5-9-18(17)28-25-19)13-3-7-16(8-4-13)27-20(21,22)23;21-20(22,23)27-16-6-3-13(4-7-16)14-5-8-18-17(12-14)19(25-28-18)26-11-9-15-2-1-10-24-15;19-18(20,21)27-14-4-1-12(2-5-14)13-3-6-16-15(9-13)17(24-28-16)26-8-7-25-10-22-23-11-25/h1-14H,15H2;1-13H,14H2;2-10H,11H2,1H3;3-5,7-10,15,24H,1-2,6,11H2;1,3-8,10,12H,2,9,11H2;1-6,9-11H,7-8H2/p+1/t;;;15-;;/m...0../s1
• InChIKey: ITIUUIOTXWBRSE-VPPBVXFWSA-O
• XLogP: 30.52
• TPSA: 407.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2491.17
LogP ≤ 5	30.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The IUPAC name of 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 159447222) is 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The canonical SMILES for 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is C=C1CC[C@@H](COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)N1.COc1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCC4=NC=CC4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCCn4cnnc4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4[nH]cc[n+]4-c4ccccc4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cnn(-c5ccccn5)c4)c3c2)cc1.

What is the InChIKey of 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The InChIKey is ITIUUIOTXWBRSE-VPPBVXFWSA-O. The full InChI is InChI=1S/C24H16F3N3O3.C23H15F3N4O3.C20H14F3N3O4.C20H17F3N2O3.C20H15F3N2O3.C18H13F3N4O3/c25-24(26,27)32-19-9-6-16(7-10-19)17-8-11-21-20(14-17)23(29-33-21)31-15-22-28-12-13-30(22)18-4-2-1-3-5-18;24-23(25,26)32-18-7-4-16(5-8-18)17-6-9-20-19(11-17)22(29-33-20)31-14-15-12-28-30(13-15)21-3-1-2-10-27-21;1-27-18-8-9-24-17(25-18)11-28-19-15-10-13(4-7-16(15)30-26-19)12-2-5-14(6-3-12)29-20(21,22)23;1-12-2-6-15(24-12)11-26-19-17-10-14(5-9-18(17)28-25-19)13-3-7-16(8-4-13)27-20(21,22)23;21-20(22,23)27-16-6-3-13(4-7-16)14-5-8-18-17(12-14)19(25-28-18)26-11-9-15-2-1-10-24-15;19-18(20,21)27-14-4-1-12(2-5-14)13-3-6-16-15(9-13)17(24-28-16)26-8-7-25-10-22-23-11-25/h1-14H,15H2;1-13H,14H2;2-10H,11H2,1H3;3-5,7-10,15,24H,1-2,6,11H2;1,3-8,10,12H,2,9,11H2;1-6,9-11H,7-8H2/p+1/t;;;15-;;/m...0../s1.

What are the key properties of 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 2491.17 g/mol, XLogP of 30.52, 35 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxypyrimidin-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[[(2S)-5-methylidenepyrrolidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(3-phenyl-1H-imidazol-3-ium-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(3H-pyrrol-2-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[2-(1,2,4-triazol-4-yl)ethoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 159447222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).