1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

C27H24F9N3O3 — CID 73301172

About 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (PubChem CID 73301172) has the molecular formula C27H24F9N3O3 and a molecular weight of 609.49 g/mol. Its IUPAC name is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
• PubChem CID: 73301172
• Molecular Formula: C27H24F9N3O3
• Molecular Weight: 609.49 g/mol
• Exact Mass: 609.17
• IUPAC Name: 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
• SMILES: CC(C(=O)N1CC(Oc2cc(C(F)(F)F)nn2C)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
• InChI: InChI=1S/C27H24F9N3O3/c1-15(16-6-4-3-5-7-16)23(40)39-14-19(42-22-13-21(25(28,29)30)37-38(22)2)10-8-17-12-18(9-11-20(17)39)24(41,26(31,32)33)27(34,35)36/h3-7,9,11-13,15,19,41H,8,10,14H2,1-2H3
• InChIKey: NGWUNKVPQMDGTB-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.49
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?

The IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (CID 73301172) is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.

What is the SMILES notation for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?

The canonical SMILES for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is CC(C(=O)N1CC(Oc2cc(C(F)(F)F)nn2C)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.

What is the InChIKey of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?

The InChIKey is NGWUNKVPQMDGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F9N3O3/c1-15(16-6-4-3-5-7-16)23(40)39-14-19(42-22-13-21(25(28,29)30)37-38(22)2)10-8-17-12-18(9-11-20(17)39)24(41,26(31,32)33)27(34,35)36/h3-7,9,11-13,15,19,41H,8,10,14H2,1-2H3.

What are the key properties of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?

1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one has a molecular weight of 609.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 73301172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).