2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

C32H39F3N2O6 — CID 59025481

About 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 59025481) has the molecular formula C32H39F3N2O6 and a molecular weight of 604.67 g/mol. Its IUPAC name is 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
• PubChem CID: 59025481
• Molecular Formula: C32H39F3N2O6
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.28
• IUPAC Name: 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
• SMILES: COc1cccc(C2CN(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)C(CC(C)C)c3ccc(C(F)(F)F)cc32)c1OC
• InChI: InChI=1S/C32H39F3N2O6/c1-19(2)14-25-22-9-8-21(32(33,34)35)16-24(22)26(23-6-5-7-27(42-3)30(23)43-4)17-37(31(25)41)18-28(38)36-12-10-20(11-13-36)15-29(39)40/h5-9,16,19-20,25-26H,10-15,17-18H2,1-4H3,(H,39,40)
• InChIKey: VKBYPFKZDDIBFN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid (CID 59025481) is 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid is COc1cccc(C2CN(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)C(CC(C)C)c3ccc(C(F)(F)F)cc32)c1OC.

What is the InChIKey of 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

The InChIKey is VKBYPFKZDDIBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O6/c1-19(2)14-25-22-9-8-21(32(33,34)35)16-24(22)26(23-6-5-7-27(42-3)30(23)43-4)17-37(31(25)41)18-28(38)36-12-10-20(11-13-36)15-29(39)40/h5-9,16,19-20,25-26H,10-15,17-18H2,1-4H3,(H,39,40).

What are the key properties of 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid?

2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 604.67 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-7-(trifluoromethyl)-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 59025481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).