sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide

C96H105BrF12N7NaO15 — CID 158834971

About sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide

sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide (PubChem CID 158834971) has the molecular formula C96H105BrF12N7NaO15 and a molecular weight of 1927.80 g/mol. Its IUPAC name is sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide
• PubChem CID: 158834971
• Molecular Formula: C96H105BrF12N7NaO15
• Molecular Weight: 1927.80 g/mol
• Exact Mass: 1925.66
• IUPAC Name: sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide
• SMILES: C.CC(C)(Oc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)on1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)on1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)on1)CC2.FC(F)(F)c1ccc(-c2cc(CBr)no2)cc1.[Na+].[OH-]
• InChI: InChI=1S/2C27H29F3N2O4.C25H25F3N2O4.C11H7BrF3NO.C5H10O.CH4.Na.H2O/c2*1-4-34-25(33)26(2,3)35-23-10-7-18-11-13-32(14-12-20(18)15-23)17-22-16-24(36-31-22)19-5-8-21(9-6-19)27(28,29)30;1-24(2,23(31)32)33-21-8-5-16-9-11-30(12-10-18(16)13-21)15-20-14-22(34-29-20)17-3-6-19(7-4-17)25(26,27)28;12-6-9-5-10(17-16-9)7-1-3-8(4-2-7)11(13,14)15;1-5-3-2-4-6-5;;;/h2*5-10,15-16H,4,11-14,17H2,1-3H3;3-8,13-14H,9-12,15H2,1-2H3,(H,31,32);1-5H,6H2;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1
• InChIKey: IXNCWBFYMADQGB-UHFFFAOYSA-M
• XLogP: 19.47
• TPSA: 270.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.80
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide?

The IUPAC name of sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide (CID 158834971) is sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide.

What is the SMILES notation for sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide?

The canonical SMILES for sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide is C.CC(C)(Oc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)on1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)on1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1cc(-c3ccc(C(F)(F)F)cc3)on1)CC2.FC(F)(F)c1ccc(-c2cc(CBr)no2)cc1.[Na+].[OH-].

What is the InChIKey of sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide?

The InChIKey is IXNCWBFYMADQGB-UHFFFAOYSA-M. The full InChI is InChI=1S/2C27H29F3N2O4.C25H25F3N2O4.C11H7BrF3NO.C5H10O.CH4.Na.H2O/c2*1-4-34-25(33)26(2,3)35-23-10-7-18-11-13-32(14-12-20(18)15-23)17-22-16-24(36-31-22)19-5-8-21(9-6-19)27(28,29)30;1-24(2,23(31)32)33-21-8-5-16-9-11-30(12-10-18(16)13-21)15-20-14-22(34-29-20)17-3-6-19(7-4-17)25(26,27)28;12-6-9-5-10(17-16-9)7-1-3-8(4-2-7)11(13,14)15;1-5-3-2-4-6-5;;;/h2*5-10,15-16H,4,11-14,17H2,1-3H3;3-8,13-14H,9-12,15H2,1-2H3,(H,31,32);1-5H,6H2;5H,2-4H2,1H3;1H4;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide?

sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide has a molecular weight of 1927.80 g/mol, XLogP of 19.47, 22 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-(bromomethyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole;bis(ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);methane;2-methyloxolane;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;hydroxide is sourced from PubChem (CID 158834971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).