3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C123H91F21N16O19S — CID 159805722

About 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 159805722) has the molecular formula C123H91F21N16O19S and a molecular weight of 2528.20 g/mol. Its IUPAC name is 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• PubChem CID: 159805722
• Molecular Formula: C123H91F21N16O19S
• Molecular Weight: 2528.20 g/mol
• Exact Mass: 2526.60
• IUPAC Name: 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• SMILES: C=S1(=O)CCN(CCOc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CC1.CC(F)(F)c1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3cn(C)nn3)noc12.FC(F)(F)Oc1ccc(-c2ccc3onc(OCC4=CCN=C4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1.Fc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCCn3cccn3)noc12
• InChI: InChI=1S/C24H15F3N2O3.C21H14F5N3O3.C21H21F3N2O4S.C19H13F4N3O3.C19H15F3N4O3.C19H13F3N2O3/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19;1-20(22,23)17-8-9-27-18(28-17)11-30-19-15-10-13(4-7-16(15)32-29-19)12-2-5-14(6-3-12)31-21(24,25)26;1-31(27)12-9-26(10-13-31)8-11-28-20-18-14-16(4-7-19(18)30-25-20)15-2-5-17(6-3-15)29-21(22,23)24;20-16-11-13(12-2-4-14(5-3-12)28-19(21,22)23)10-15-17(16)29-25-18(15)27-9-8-26-7-1-6-24-26;1-11-7-13(12-3-5-15(6-4-12)28-19(20,21)22)8-16-17(11)29-24-18(16)27-10-14-9-26(2)25-23-14;20-19(21,22)26-15-4-1-13(2-5-15)14-3-6-17-16(9-14)18(24-27-17)25-11-12-7-8-23-10-12/h1-13H,14H2;2-10H,11H2,1H3;2-7,14H,1,8-13H2;1-7,10-11H,8-9H2;3-9H,10H2,1-2H3;1-7,9-10H,8,11H2
• InChIKey: NKJBXDXRNJCPIG-UHFFFAOYSA-N
• XLogP: 30.20
• TPSA: 386.81 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2528.20
LogP ≤ 5	30.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The IUPAC name of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 159805722) is 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

What is the SMILES notation for 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The canonical SMILES for 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is C=S1(=O)CCN(CCOc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)CC1.CC(F)(F)c1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3cn(C)nn3)noc12.FC(F)(F)Oc1ccc(-c2ccc3onc(OCC4=CCN=C4)c3c2)cc1.FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1.Fc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCCn3cccn3)noc12.

What is the InChIKey of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The InChIKey is NKJBXDXRNJCPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3.C21H14F5N3O3.C21H21F3N2O4S.C19H13F4N3O3.C19H15F3N4O3.C19H13F3N2O3/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19;1-20(22,23)17-8-9-27-18(28-17)11-30-19-15-10-13(4-7-16(15)32-29-19)12-2-5-14(6-3-12)31-21(24,25)26;1-31(27)12-9-26(10-13-31)8-11-28-20-18-14-16(4-7-19(18)30-25-20)15-2-5-17(6-3-15)29-21(22,23)24;20-16-11-13(12-2-4-14(5-3-12)28-19(21,22)23)10-15-17(16)29-25-18(15)27-9-8-26-7-1-6-24-26;1-11-7-13(12-3-5-15(6-4-12)28-19(20,21)22)8-16-17(11)29-24-18(16)27-10-14-9-26(2)25-23-14;20-19(21,22)26-15-4-1-13(2-5-15)14-3-6-17-16(9-14)18(24-27-17)25-11-12-7-8-23-10-12/h1-13H,14H2;2-10H,11H2,1H3;2-7,14H,1,8-13H2;1-7,10-11H,8-9H2;3-9H,10H2,1-2H3;1-7,9-10H,8,11H2.

What are the key properties of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 2528.20 g/mol, XLogP of 30.20, 33 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-fluoro-3-(2-pyrazol-1-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;1-methylidene-4-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]-1,4-thiazinane 1-oxide;7-methyl-3-[(1-methyltriazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-(2H-pyrrol-4-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 159805722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).