tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C87H71F13N10O16 — CID 159582163

About tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 159582163) has the molecular formula C87H71F13N10O16 and a molecular weight of 1759.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• PubChem CID: 159582163
• Molecular Formula: C87H71F13N10O16
• Molecular Weight: 1759.55 g/mol
• Exact Mass: 1758.48
• IUPAC Name: tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3nnc(C4CC4)o3)noc12.Cc1cccc(COc2noc3c(C)cc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.Fc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3nnc(C4CC4)o3)noc12
• InChI: InChI=1S/C24H25F3N2O5.C22H17F3N2O3.C21H16F3N3O4.C20H13F4N3O4/c1-23(2,3)33-22(30)29-12-4-5-17(29)14-31-21-19-13-16(8-11-20(19)34-28-21)15-6-9-18(10-7-15)32-24(25,26)27;1-13-10-16(15-6-8-18(9-7-15)29-22(23,24)25)11-19-20(13)30-27-21(19)28-12-17-5-3-4-14(2)26-17;1-11-8-14(12-4-6-15(7-5-12)30-21(22,23)24)9-16-18(11)31-27-20(16)28-10-17-25-26-19(29-17)13-2-3-13;21-15-8-12(10-3-5-13(6-4-10)30-20(22,23)24)7-14-17(15)31-27-19(14)28-9-16-25-26-18(29-16)11-1-2-11/h6-11,13,17H,4-5,12,14H2,1-3H3;3-11H,12H2,1-2H3;4-9,13H,2-3,10H2,1H3;3-8,11H,1-2,9H2/t17-;;;/m0.../s1
• InChIKey: MJDRNVVYURVOSI-FCQHKQNSSA-N
• XLogP: 23.07
• TPSA: 298.23 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.55
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The IUPAC name of tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 159582163) is tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

What is the SMILES notation for tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The canonical SMILES for tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(C)(C)OC(=O)N1CCC[C@H]1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.Cc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3nnc(C4CC4)o3)noc12.Cc1cccc(COc2noc3c(C)cc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.Fc1cc(-c2ccc(OC(F)(F)F)cc2)cc2c(OCc3nnc(C4CC4)o3)noc12.

What is the InChIKey of tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

The InChIKey is MJDRNVVYURVOSI-FCQHKQNSSA-N. The full InChI is InChI=1S/C24H25F3N2O5.C22H17F3N2O3.C21H16F3N3O4.C20H13F4N3O4/c1-23(2,3)33-22(30)29-12-4-5-17(29)14-31-21-19-13-16(8-11-20(19)34-28-21)15-6-9-18(10-7-15)32-24(25,26)27;1-13-10-16(15-6-8-18(9-7-15)29-22(23,24)25)11-19-20(13)30-27-21(19)28-12-17-5-3-4-14(2)26-17;1-11-8-14(12-4-6-15(7-5-12)30-21(22,23)24)9-16-18(11)31-27-20(16)28-10-17-25-26-19(29-17)13-2-3-13;21-15-8-12(10-3-5-13(6-4-10)30-20(22,23)24)7-14-17(15)31-27-19(14)28-9-16-25-26-18(29-16)11-1-2-11/h6-11,13,17H,4-5,12,14H2,1-3H3;3-11H,12H2,1-2H3;4-9,13H,2-3,10H2,1H3;3-8,11H,1-2,9H2/t17-;;;/m0.../s1.

What are the key properties of tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?

tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 1759.55 g/mol, XLogP of 23.07, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidine-1-carboxylate;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-fluoro-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-7-methyl-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole;7-methyl-3-[(6-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 159582163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).