(4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

C63H66BBr2F6N3O13 — CID 158746231

About (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid

(4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (PubChem CID 158746231) has the molecular formula C63H66BBr2F6N3O13 and a molecular weight of 1357.84 g/mol. Its IUPAC name is (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
• PubChem CID: 158746231
• Molecular Formula: C63H66BBr2F6N3O13
• Molecular Weight: 1357.84 g/mol
• Exact Mass: 1355.30
• IUPAC Name: (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
• SMILES: CC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1c1cc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)ccc1OC(F)(F)F.O=C(C[C@@H](c1ccc(OCc2ccc(OC(F)(F)F)c(Br)c2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Br
• InChI: InChI=1S/C27H26F3NO5.C23H17Br2F3N2O6.C13H23BO2/c1-26(2)12-3-4-22(26)21-14-17(5-10-24(21)36-27(28,29)30)16-34-19-8-6-18(7-9-19)20(15-25(32)33)23-11-13-35-31-23;24-17-9-13(1-6-19(17)36-23(26,27)28)11-33-15-4-2-14(3-5-15)16(18-7-8-35-29-18)10-21(31)30-20(25)12-34-22(30)32;1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14/h4-11,13-14,20H,3,12,15-16H2,1-2H3,(H,32,33);1-9,16,20H,10-12H2;8H,7,9H2,1-6H3/t20-;16-,20+;/m00./s1
• InChIKey: IMXOBRJMORPAQM-QAIOJAFXSA-N
• XLogP: 16.46
• TPSA: 191.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.84
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

The IUPAC name of (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid (CID 158746231) is (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid.

What is the SMILES notation for (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

The canonical SMILES for (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is CC1(C)CCC=C1B1OC(C)(C)C(C)(C)O1.CC1(C)CCC=C1c1cc(COc2ccc([C@H](CC(=O)O)c3ccon3)cc2)ccc1OC(F)(F)F.O=C(C[C@@H](c1ccc(OCc2ccc(OC(F)(F)F)c(Br)c2)cc1)c1ccon1)N1C(=O)OC[C@@H]1Br.

What is the InChIKey of (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

The InChIKey is IMXOBRJMORPAQM-QAIOJAFXSA-N. The full InChI is InChI=1S/C27H26F3NO5.C23H17Br2F3N2O6.C13H23BO2/c1-26(2)12-3-4-22(26)21-14-17(5-10-24(21)36-27(28,29)30)16-34-19-8-6-18(7-9-19)20(15-25(32)33)23-11-13-35-31-23;24-17-9-13(1-6-19(17)36-23(26,27)28)11-33-15-4-2-14(3-5-15)16(18-7-8-35-29-18)10-21(31)30-20(25)12-34-22(30)32;1-11(2)9-7-8-10(11)14-15-12(3,4)13(5,6)16-14/h4-11,13-14,20H,3,12,15-16H2,1-2H3,(H,32,33);1-9,16,20H,10-12H2;8H,7,9H2,1-6H3/t20-;16-,20+;/m00./s1.

What are the key properties of (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid?

(4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid has a molecular weight of 1357.84 g/mol, XLogP of 16.46, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-bromo-3-[(3S)-3-[4-[[3-bromo-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoyl]-1,3-oxazolidin-2-one;2-(5,5-dimethylcyclopenten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(3S)-3-[4-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid is sourced from PubChem (CID 158746231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).