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

C29H32F3NO3S — CID 59212102

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

tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate (PubChem CID 59212102) has the molecular formula C29H32F3NO3S and a molecular weight of 531.64 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate
• PubChem CID: 59212102
• Molecular Formula: C29H32F3NO3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate
• SMILES: Cc1cc(-c2ccc(C(F)(F)F)cc2)sc1CN1CCc2ccc(OCC(=O)OC(C)(C)C)cc2CC1
• InChI: InChI=1S/C29H32F3NO3S/c1-19-15-25(21-5-8-23(9-6-21)29(30,31)32)37-26(19)17-33-13-11-20-7-10-24(16-22(20)12-14-33)35-18-27(34)36-28(2,3)4/h5-10,15-16H,11-14,17-18H2,1-4H3
• InChIKey: ZRCRXHRLLVSFJZ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate (CID 59212102) is tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate.

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

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

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

The InChIKey is ZRCRXHRLLVSFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO3S/c1-19-15-25(21-5-8-23(9-6-21)29(30,31)32)37-26(19)17-33-13-11-20-7-10-24(16-22(20)12-14-33)35-18-27(34)36-28(2,3)4/h5-10,15-16H,11-14,17-18H2,1-4H3.

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

tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate has a molecular weight of 531.64 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetate is sourced from PubChem (CID 59212102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).