3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole

C104H96F14N16O12 — CID 159339183

About 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole

3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 159339183) has the molecular formula C104H96F14N16O12 and a molecular weight of 2027.98 g/mol. Its IUPAC name is 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
• PubChem CID: 159339183
• Molecular Formula: C104H96F14N16O12
• Molecular Weight: 2027.98 g/mol
• Exact Mass: 2026.72
• IUPAC Name: 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole
• SMILES: CC1CN(Cc2ccc(-c3noc(-c4ccc(OCCF)cc4)n3)cc2)C1.CCCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1.CCc1ccc(-c2noc(-c3ccc(OCCCF)c(C(F)(F)F)c3)n2)cc1.CCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1.N#Cc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)ccc1OCCF
• InChI: InChI=1S/C23H21F4N5O2.C21H19FN4O4.C21H22FN3O2.C20H18F4N2O2.C19H16F4N2O2/c1-2-3-18-14-32(31-29-18)13-15-4-6-16(7-5-15)21-28-22(34-30-21)17-8-9-20(33-11-10-24)19(12-17)23(25,26)27;22-8-10-29-18-6-5-16(11-17(18)12-23)21-25-20(26-30-21)15-3-1-14(2-4-15)13-24-9-7-19(27)28;1-15-12-25(13-15)14-16-2-4-17(5-3-16)20-23-21(27-24-20)18-6-8-19(9-7-18)26-11-10-22;1-2-13-4-6-14(7-5-13)18-25-19(28-26-18)15-8-9-17(27-11-3-10-21)16(12-15)20(22,23)24;1-2-12-3-5-13(6-4-12)17-24-18(27-25-17)14-7-8-16(26-10-9-20)15(11-14)19(21,22)23/h4-9,12,14H,2-3,10-11,13H2,1H3;1-6,11,24H,7-10,13H2,(H,27,28);2-9,15H,10-14H2,1H3;4-9,12H,2-3,10-11H2,1H3;3-8,11H,2,9-10H2,1H3
• InChIKey: LFXOWHOJZQBYKK-UHFFFAOYSA-N
• XLogP: 23.81
• TPSA: 347.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.98
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole (CID 159339183) is 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole is CC1CN(Cc2ccc(-c3noc(-c4ccc(OCCF)cc4)n3)cc2)C1.CCCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1.CCc1ccc(-c2noc(-c3ccc(OCCCF)c(C(F)(F)F)c3)n2)cc1.CCc1ccc(-c2noc(-c3ccc(OCCF)c(C(F)(F)F)c3)n2)cc1.N#Cc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)ccc1OCCF.

What is the InChIKey of 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?

The InChIKey is LFXOWHOJZQBYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O2.C21H19FN4O4.C21H22FN3O2.C20H18F4N2O2.C19H16F4N2O2/c1-2-3-18-14-32(31-29-18)13-15-4-6-16(7-5-15)21-28-22(34-30-21)17-8-9-20(33-11-10-24)19(12-17)23(25,26)27;22-8-10-29-18-6-5-16(11-17(18)12-23)21-25-20(26-30-21)15-3-1-14(2-4-15)13-24-9-7-19(27)28;1-15-12-25(13-15)14-16-2-4-17(5-3-16)20-23-21(27-24-20)18-6-8-19(9-7-18)26-11-10-22;1-2-13-4-6-14(7-5-13)18-25-19(28-26-18)15-8-9-17(27-11-3-10-21)16(12-15)20(22,23)24;1-2-12-3-5-13(6-4-12)17-24-18(27-25-17)14-7-8-16(26-10-9-20)15(11-14)19(21,22)23/h4-9,12,14H,2-3,10-11,13H2,1H3;1-6,11,24H,7-10,13H2,(H,27,28);2-9,15H,10-14H2,1H3;4-9,12H,2-3,10-11H2,1H3;3-8,11H,2,9-10H2,1H3.

What are the key properties of 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole?

3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 2027.98 g/mol, XLogP of 23.81, 39 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[3-cyano-4-(2-fluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid;3-(4-ethylphenyl)-5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;3-(4-ethylphenyl)-5-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)phenyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]-1,2,4-oxadiazole;5-[4-(2-fluoroethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[(4-propyltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 159339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).