1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one

C33H36F4N2O — CID 18621034

About 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one

1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one (PubChem CID 18621034) has the molecular formula C33H36F4N2O and a molecular weight of 552.66 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
• PubChem CID: 18621034
• Molecular Formula: C33H36F4N2O
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.28
• IUPAC Name: 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one
• SMILES: O=C(CCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2
• InChI: InChI=1S/C33H36F4N2O/c34-31-11-6-25(7-12-31)21-39-16-2-4-27-9-10-28(20-29(27)23-39)32(40)13-8-24-14-17-38(18-15-24)22-26-3-1-5-30(19-26)33(35,36)37/h1,3,5-7,9-12,19-20,24H,2,4,8,13-18,21-23H2
• InChIKey: PPCYIUMFXOMXFX-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one?

The IUPAC name of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one (CID 18621034) is 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one?

The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2.

What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one?

The InChIKey is PPCYIUMFXOMXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N2O/c34-31-11-6-25(7-12-31)21-39-16-2-4-27-9-10-28(20-29(27)23-39)32(40)13-8-24-14-17-38(18-15-24)22-26-3-1-5-30(19-26)33(35,36)37/h1,3,5-7,9-12,19-20,24H,2,4,8,13-18,21-23H2.

What are the key properties of 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one?

1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one has a molecular weight of 552.66 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propan-1-one is sourced from PubChem (CID 18621034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).