1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone

C84H86BBr3F24N12O9 — CID 158176548

About 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone

1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone (PubChem CID 158176548) has the molecular formula C84H86BBr3F24N12O9 and a molecular weight of 2114.16 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone
• PubChem CID: 158176548
• Molecular Formula: C84H86BBr3F24N12O9
• Molecular Weight: 2114.16 g/mol
• Exact Mass: 2110.39
• IUPAC Name: 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone
• SMILES: C/N=C(\c1ccc(Br)cn1)C(F)(F)F.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.CNC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F.CNC(c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1)C(F)(F)F.CNC(c1ccc(Br)cn1)C(F)(F)F.O=C(c1ccc(Br)cn1)C(F)(F)F
• InChI: InChI=1S/C22H23F6N3O2.C20H27BF3NO4.C19H19F6N3O2.C8H8BrF3N2.C8H6BrF3N2.C7H3BrF3NO/c1-21(2)31(20(32)19(24)25)16(10-23)17(33-21)13-6-4-12(5-7-13)14-8-9-15(30-11-14)18(29-3)22(26,27)28;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;1-26-16(19(23,24)25)13-7-6-12(9-27-13)10-2-4-11(5-3-10)15(29)14(8-20)28-18(30)17(21)22;2*1-13-7(8(10,11)12)6-3-2-5(9)4-14-6;8-4-1-2-5(12-3-4)6(13)7(9,10)11/h4-9,11,16-19,29H,10H2,1-3H3;7-10,14-16H,11H2,1-6H3;2-7,9,14-17,26,29H,8H2,1H3,(H,28,30);2-4,7,13H,1H3;2-4H,1H3;1-3H/b;;;;13-7+;/t16-,17-,18?;14-,15-;14-,15-,16?;;;/m111.../s1
• InChIKey: FYBIZZWGTPUBIF-GTGJNLAOSA-N
• XLogP: 19.44
• TPSA: 256.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.16
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?

The IUPAC name of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone (CID 158176548) is 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone.

What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?

The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone is C/N=C(\c1ccc(Br)cn1)C(F)(F)F.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.CNC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)C(F)(F)F.CNC(c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1)C(F)(F)F.CNC(c1ccc(Br)cn1)C(F)(F)F.O=C(c1ccc(Br)cn1)C(F)(F)F.

What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?

The InChIKey is FYBIZZWGTPUBIF-GTGJNLAOSA-N. The full InChI is InChI=1S/C22H23F6N3O2.C20H27BF3NO4.C19H19F6N3O2.C8H8BrF3N2.C8H6BrF3N2.C7H3BrF3NO/c1-21(2)31(20(32)19(24)25)16(10-23)17(33-21)13-6-4-12(5-7-13)14-8-9-15(30-11-14)18(29-3)22(26,27)28;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;1-26-16(19(23,24)25)13-7-6-12(9-27-13)10-2-4-11(5-3-10)15(29)14(8-20)28-18(30)17(21)22;2*1-13-7(8(10,11)12)6-3-2-5(9)4-14-6;8-4-1-2-5(12-3-4)6(13)7(9,10)11/h4-9,11,16-19,29H,10H2,1-3H3;7-10,14-16H,11H2,1-6H3;2-7,9,14-17,26,29H,8H2,1H3,(H,28,30);2-4,7,13H,1H3;2-4H,1H3;1-3H/b;;;;13-7+;/t16-,17-,18?;14-,15-;14-,15-,16?;;;/m111.../s1.

What are the key properties of 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone?

1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 2114.16 g/mol, XLogP of 19.44, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanamine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoro-N-methylethanimine;2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-[6-[2,2,2-trifluoro-1-(methylamino)ethyl]-3-pyridinyl]phenyl]-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 158176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).