2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

C27H28F3NO3S — CID 23585236

About 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (PubChem CID 23585236) has the molecular formula C27H28F3NO3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
• PubChem CID: 23585236
• Molecular Formula: C27H28F3NO3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1
• InChI: InChI=1S/C27H28F3NO3S/c1-17-14-23(19-4-7-21(8-5-19)27(28,29)30)35-24(17)16-31-12-10-18-6-9-22(15-20(18)11-13-31)34-26(2,3)25(32)33/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,33)
• InChIKey: LJUCQTNQGWOBGB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?

The IUPAC name of 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (CID 23585236) is 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.

What is the InChIKey of 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?

The InChIKey is LJUCQTNQGWOBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3S/c1-17-14-23(19-4-7-21(8-5-19)27(28,29)30)35-24(17)16-31-12-10-18-6-9-22(15-20(18)11-13-31)34-26(2,3)25(32)33/h4-9,14-15H,10-13,16H2,1-3H3,(H,32,33).

What are the key properties of 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?

2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid has a molecular weight of 503.59 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 23585236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).