1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate

C92H85BBr5F21N10O9 — CID 162227120

About 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate

1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate (PubChem CID 162227120) has the molecular formula C92H85BBr5F21N10O9 and a molecular weight of 2284.04 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate
• PubChem CID: 162227120
• Molecular Formula: C92H85BBr5F21N10O9
• Molecular Weight: 2284.04 g/mol
• Exact Mass: 2278.22
• IUPAC Name: 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate
• SMILES: Brc1ccc(Br)nc1.CC1(C)O[C@H](c2ccc(-c3ccc(C(NCc4ccccc4)C(F)(F)F)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.CCOC(=O)C(F)(F)F.FC(F)(F)/C(=N/Cc1ccccc1)c1ccc(Br)cn1.FC(F)(F)/C(=N/Cc1ccccc1)c1ccc(Br)cn1.O=C(c1ccc(Br)cn1)C(F)(F)F
• InChI: InChI=1S/C28H27F6N3O2.C20H27BF3NO4.2C14H10BrF3N2.C7H3BrF3NO.C5H3Br2N.C4H5F3O2/c1-27(2)37(26(38)25(30)31)22(14-29)23(39-27)19-10-8-18(9-11-19)20-12-13-21(35-16-20)24(28(32,33)34)36-15-17-6-4-3-5-7-17;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;2*15-11-6-7-12(19-9-11)13(14(16,17)18)20-8-10-4-2-1-3-5-10;8-4-1-2-5(12-3-4)6(13)7(9,10)11;6-4-1-2-5(7)8-3-4;1-2-9-3(8)4(5,6)7/h3-13,16,22-25,36H,14-15H2,1-2H3;7-10,14-16H,11H2,1-6H3;2*1-7,9H,8H2;1-3H;1-3H;2H2,1H3/b;;2*20-13+;;;/t22-,23-,24?;14-,15-;;;;;/m11...../s1
• InChIKey: ZUXGQWOURNMRSE-LMKUKJMFSA-N
• XLogP: 24.70
• TPSA: 222.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2284.04
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate (CID 162227120) is 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate is Brc1ccc(Br)nc1.CC1(C)O[C@H](c2ccc(-c3ccc(C(NCc4ccccc4)C(F)(F)F)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.CCOC(=O)C(F)(F)F.FC(F)(F)/C(=N/Cc1ccccc1)c1ccc(Br)cn1.FC(F)(F)/C(=N/Cc1ccccc1)c1ccc(Br)cn1.O=C(c1ccc(Br)cn1)C(F)(F)F.

What is the InChIKey of 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate?

The InChIKey is ZUXGQWOURNMRSE-LMKUKJMFSA-N. The full InChI is InChI=1S/C28H27F6N3O2.C20H27BF3NO4.2C14H10BrF3N2.C7H3BrF3NO.C5H3Br2N.C4H5F3O2/c1-27(2)37(26(38)25(30)31)22(14-29)23(39-27)19-10-8-18(9-11-19)20-12-13-21(35-16-20)24(28(32,33)34)36-15-17-6-4-3-5-7-17;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;2*15-11-6-7-12(19-9-11)13(14(16,17)18)20-8-10-4-2-1-3-5-10;8-4-1-2-5(12-3-4)6(13)7(9,10)11;6-4-1-2-5(7)8-3-4;1-2-9-3(8)4(5,6)7/h3-13,16,22-25,36H,14-15H2,1-2H3;7-10,14-16H,11H2,1-6H3;2*1-7,9H,8H2;1-3H;1-3H;2H2,1H3/b;;2*20-13+;;;/t22-,23-,24?;14-,15-;;;;;/m11...../s1.

What are the key properties of 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate?

1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate has a molecular weight of 2284.04 g/mol, XLogP of 24.70, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;bis(N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine);1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;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;ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 162227120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).