1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride

C35H43Cl2F3N2O — CID 18620586

About 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride

1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride (PubChem CID 18620586) has the molecular formula C35H43Cl2F3N2O and a molecular weight of 635.64 g/mol. Its IUPAC name is 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride
• PubChem CID: 18620586
• Molecular Formula: C35H43Cl2F3N2O
• Molecular Weight: 635.64 g/mol
• Exact Mass: 634.27
• IUPAC Name: 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride
• SMILES: Cc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2CC1.Cl.Cl
• InChI: InChI=1S/C35H41F3N2O.2ClH/c1-26-7-2-3-9-31(26)24-40-21-17-28-13-14-30(23-29(28)18-22-40)34(41)12-6-8-27-15-19-39(20-16-27)25-32-10-4-5-11-33(32)35(36,37)38;;/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3;2*1H
• InChIKey: XDYFWOJDRUCXJM-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride?

The IUPAC name of 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride (CID 18620586) is 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride.

What is the SMILES notation for 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride?

The canonical SMILES for 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride is Cc1ccccc1CN1CCc2ccc(C(=O)CCCC3CCN(Cc4ccccc4C(F)(F)F)CC3)cc2CC1.Cl.Cl.

What is the InChIKey of 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride?

The InChIKey is XDYFWOJDRUCXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N2O.2ClH/c1-26-7-2-3-9-31(26)24-40-21-17-28-13-14-30(23-29(28)18-22-40)34(41)12-6-8-27-15-19-39(20-16-27)25-32-10-4-5-11-33(32)35(36,37)38;;/h2-5,7,9-11,13-14,23,27H,6,8,12,15-22,24-25H2,1H3;2*1H.

What are the key properties of 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride?

1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride has a molecular weight of 635.64 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 18620586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).