sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide

C107H98F17N4NaO15S5 — CID 157450049

About sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide

sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide (PubChem CID 157450049) has the molecular formula C107H98F17N4NaO15S5 and a molecular weight of 2186.26 g/mol. Its IUPAC name is sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide
• PubChem CID: 157450049
• Molecular Formula: C107H98F17N4NaO15S5
• Molecular Weight: 2186.26 g/mol
• Exact Mass: 2184.53
• IUPAC Name: sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide
• SMILES: CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.FF.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.O=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)s1.Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.[Na+].[OH-]
• InChI: InChI=1S/C26H26F3NO4S.C24H22F3NO4S.C23H22F3NO2S.C22H20F3NO2S.C12H7F3O2S.F2.Na.H2O/c1-2-32-25(31)17-33-22-8-3-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(35-23)19-4-6-21(7-5-19)34-26(27,28)29;25-24(26,27)32-19-4-2-17(3-5-19)22-8-7-21(33-22)14-28-11-9-16-1-6-20(31-15-23(29)30)13-18(16)10-12-28;1-28-20-7-2-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(30-21)17-3-5-19(6-4-17)29-23(24,25)26;23-22(24,25)28-19-5-2-16(3-6-19)21-8-7-20(29-21)14-26-11-9-15-1-4-18(27)13-17(15)10-12-26;13-12(14,15)17-9-3-1-8(2-4-9)11-6-5-10(7-16)18-11;1-2;;/h3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);2-9,14H,10-13,15H2,1H3;1-8,13,27H,9-12,14H2;1-7H;;;1H2/q;;;;;;+1;/p-1
• InChIKey: BSRQZCRHKGTKQC-UHFFFAOYSA-M
• XLogP: 24.57
• TPSA: 217.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.26
LogP ≤ 5	24.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The IUPAC name of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide (CID 157450049) is sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide.

What is the SMILES notation for sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The canonical SMILES for sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide is CCOC(=O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.FF.O=C(O)COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.O=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)s1.Oc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

The InChIKey is BSRQZCRHKGTKQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3NO4S.C24H22F3NO4S.C23H22F3NO2S.C22H20F3NO2S.C12H7F3O2S.F2.Na.H2O/c1-2-32-25(31)17-33-22-8-3-18-11-13-30(14-12-20(18)15-22)16-23-9-10-24(35-23)19-4-6-21(7-5-19)34-26(27,28)29;25-24(26,27)32-19-4-2-17(3-5-19)22-8-7-21(33-22)14-28-11-9-16-1-6-20(31-15-23(29)30)13-18(16)10-12-28;1-28-20-7-2-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(30-21)17-3-5-19(6-4-17)29-23(24,25)26;23-22(24,25)28-19-5-2-16(3-6-19)21-8-7-20(29-21)14-26-11-9-15-1-4-18(27)13-17(15)10-12-26;13-12(14,15)17-9-3-1-8(2-4-9)11-6-5-10(7-16)18-11;1-2;;/h3-10,15H,2,11-14,16-17H2,1H3;1-8,13H,9-12,14-15H2,(H,29,30);2-9,14H,10-13,15H2,1H3;1-8,13,27H,9-12,14H2;1-7H;;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide?

sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide has a molecular weight of 2186.26 g/mol, XLogP of 24.57, 27 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate;7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine;molecular fluorine;5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbaldehyde;3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol;2-[[3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid;hydroxide is sourced from PubChem (CID 157450049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).