sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide

C94H92F12N3NaO15 — CID 157300332

About sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide

sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide (PubChem CID 157300332) has the molecular formula C94H92F12N3NaO15 and a molecular weight of 1754.74 g/mol. Its IUPAC name is sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide
• PubChem CID: 157300332
• Molecular Formula: C94H92F12N3NaO15
• Molecular Weight: 1754.74 g/mol
• Exact Mass: 1753.62
• IUPAC Name: sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide
• SMILES: C.C.COC(=O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.COC(=O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[Na+].[OH-]
• InChI: InChI=1S/2C27H26F3NO4.C26H24F3NO4.C12H7F3O2.2CH4.Na.H2O/c2*1-33-25(32)26(12-13-26)35-22-7-4-18-10-14-31(15-11-20(18)16-22)17-23-8-9-24(34-23)19-2-5-21(6-3-19)27(28,29)30;27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(33-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)34-25(11-12-25)24(31)32;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;;;;/h2*2-9,16H,10-15,17H2,1H3;1-8,15H,9-14,16H2,(H,31,32);1-7H;2*1H4;;1H2/q;;;;;;+1;/p-1
• InChIKey: BBVDHYDLOQHQNZ-UHFFFAOYSA-M
• XLogP: 18.74
• TPSA: 226.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.74
LogP ≤ 5	18.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

The IUPAC name of sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide (CID 157300332) is sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

The canonical SMILES for sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide is C.C.COC(=O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.COC(=O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=C(O)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)o2)CC3)CC1.O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.[Na+].[OH-].

What is the InChIKey of sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

The InChIKey is BBVDHYDLOQHQNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/2C27H26F3NO4.C26H24F3NO4.C12H7F3O2.2CH4.Na.H2O/c2*1-33-25(32)26(12-13-26)35-22-7-4-18-10-14-31(15-11-20(18)16-22)17-23-8-9-24(34-23)19-2-5-21(6-3-19)27(28,29)30;27-26(28,29)20-4-1-18(2-5-20)23-8-7-22(33-23)16-30-13-9-17-3-6-21(15-19(17)10-14-30)34-25(11-12-25)24(31)32;13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11;;;;/h2*2-9,16H,10-15,17H2,1H3;1-8,15H,9-14,16H2,(H,31,32);1-7H;2*1H4;;1H2/q;;;;;;+1;/p-1.

What are the key properties of sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide?

sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide has a molecular weight of 1754.74 g/mol, XLogP of 18.74, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;bis(methyl 1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylate);5-[4-(trifluoromethyl)phenyl]furan-2-carbaldehyde;1-[[3-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid;hydroxide is sourced from PubChem (CID 157300332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).