sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride

C67H70F10N2NaO9S3- — CID 158029569

About sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride

sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride (PubChem CID 158029569) has the molecular formula C67H70F10N2NaO9S3- and a molecular weight of 1358.48 g/mol. Its IUPAC name is sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride.

Molecular Properties

• Compound Name: sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride
• PubChem CID: 158029569
• Molecular Formula: C67H70F10N2NaO9S3-
• Molecular Weight: 1358.48 g/mol
• Exact Mass: 1357.41
• IUPAC Name: sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride
• SMILES: CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.CO.F.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.[3H-].[Na+].[OH-]
• InChI: InChI=1S/C28H30F3NO3S.C26H26F3NO3S.C12H7F3OS.CH4O.FH.Na.H2O.H/c1-4-34-26(33)27(2,3)35-23-10-7-19-13-15-32(16-14-21(19)17-23)18-24-11-12-25(36-24)20-5-8-22(9-6-20)28(29,30)31;1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-2;;;;/h5-12,17H,4,13-16,18H2,1-3H3;3-10,15H,11-14,16H2,1-2H3,(H,31,32);1-7H;2H,1H3;1H;;1H2;/q;;;;;+1;;-1/p-1/i;;;;;;;1+2
• InChIKey: FHABRGLJKWNVKW-BHLIMWMTSA-M
• XLogP: 13.98
• TPSA: 155.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.48
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride?

The IUPAC name of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride (CID 158029569) is sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride.

What is the SMILES notation for sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride?

The canonical SMILES for sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride is CC(C)(Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2)C(=O)O.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.CO.F.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.[3H-].[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride?

The InChIKey is FHABRGLJKWNVKW-BHLIMWMTSA-M. The full InChI is InChI=1S/C28H30F3NO3S.C26H26F3NO3S.C12H7F3OS.CH4O.FH.Na.H2O.H/c1-4-34-26(33)27(2,3)35-23-10-7-19-13-15-32(16-14-21(19)17-23)18-24-11-12-25(36-24)20-5-8-22(9-6-20)28(29,30)31;1-25(2,24(31)32)33-21-8-5-17-11-13-30(14-12-19(17)15-21)16-22-9-10-23(34-22)18-3-6-20(7-4-18)26(27,28)29;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;1-2;;;;/h5-12,17H,4,13-16,18H2,1-3H3;3-10,15H,11-14,16H2,1-2H3,(H,31,32);1-7H;2H,1H3;1H;;1H2;/q;;;;;+1;;-1/p-1/i;;;;;;;1+2.

What are the key properties of sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride?

sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride has a molecular weight of 1358.48 g/mol, XLogP of 13.98, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate;methanol;2-methyl-2-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;5-[4-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde;tritide;hydroxide;hydrofluoride is sourced from PubChem (CID 158029569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).