3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone

C70H84F6IN9O20 — CID 161157857

About 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone

3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone (PubChem CID 161157857) has the molecular formula C70H84F6IN9O20 and a molecular weight of 1612.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone
• PubChem CID: 161157857
• Molecular Formula: C70H84F6IN9O20
• Molecular Weight: 1612.38 g/mol
• Exact Mass: 1611.48
• IUPAC Name: 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone
• SMILES: CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O.CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCNC1=O.Nc1ccc(-c2noc(=O)[nH]2)cc1.O=C(O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O.O=C(c1ccc(I)cc1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C22H28F2N2O6.C18H20F2N2O6.C12H12F2INO.C10H17NO5.C8H7N3O2/c1-21(2,3)32-20(30)16(27)17-19(29)26(12-13-31-17)15-6-4-14(5-7-15)18(28)25-10-8-22(23,24)9-11-25;19-18(20)5-7-21(8-6-18)15(24)11-1-3-12(4-2-11)22-9-10-28-14(16(22)25)13(23)17(26)27;13-12(14)5-7-16(8-6-12)11(17)9-1-3-10(15)4-2-9;1-10(2,3)16-9(14)6(12)7-8(13)11-4-5-15-7;9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h4-7,16-17,27H,8-13H2,1-3H3;1-4,13-14,23H,5-10H2,(H,26,27);1-4H,5-8H2;6-7,12H,4-5H2,1-3H3,(H,11,13);1-4H,9H2,(H,10,11,12)/t16-,17-;13-,14-;;6-,7-;/m11.1./s1
• InChIKey: UPNLELLRVQWKCH-LXYHCJFWSA-N
• XLogP: 5.71
• TPSA: 393.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1612.38
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone?

The IUPAC name of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone (CID 161157857) is 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone.

What is the SMILES notation for 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone?

The canonical SMILES for 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone is CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O.CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCNC1=O.Nc1ccc(-c2noc(=O)[nH]2)cc1.O=C(O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O.O=C(c1ccc(I)cc1)N1CCC(F)(F)CC1.

What is the InChIKey of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone?

The InChIKey is UPNLELLRVQWKCH-LXYHCJFWSA-N. The full InChI is InChI=1S/C22H28F2N2O6.C18H20F2N2O6.C12H12F2INO.C10H17NO5.C8H7N3O2/c1-21(2,3)32-20(30)16(27)17-19(29)26(12-13-31-17)15-6-4-14(5-7-15)18(28)25-10-8-22(23,24)9-11-25;19-18(20)5-7-21(8-6-18)15(24)11-1-3-12(4-2-11)22-9-10-28-14(16(22)25)13(23)17(26)27;13-12(14)5-7-16(8-6-12)11(17)9-1-3-10(15)4-2-9;1-10(2,3)16-9(14)6(12)7-8(13)11-4-5-15-7;9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h4-7,16-17,27H,8-13H2,1-3H3;1-4,13-14,23H,5-10H2,(H,26,27);1-4H,5-8H2;6-7,12H,4-5H2,1-3H3,(H,11,13);1-4H,9H2,(H,10,11,12)/t16-,17-;13-,14-;;6-,7-;/m11.1./s1.

What are the key properties of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone?

3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone has a molecular weight of 1612.38 g/mol, XLogP of 5.71, 12 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate;tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxomorpholin-2-yl]acetate;(2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetic acid;(4,4-difluoropiperidin-1-yl)-(4-iodophenyl)methanone is sourced from PubChem (CID 161157857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).