3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine

C59H70F4N4O3 — CID 87947316

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine (PubChem CID 87947316) has the molecular formula C59H70F4N4O3 and a molecular weight of 959.23 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
• PubChem CID: 87947316
• Molecular Formula: C59H70F4N4O3
• Molecular Weight: 959.23 g/mol
• Exact Mass: 958.54
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
• SMILES: CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.CNCC[C@@H](Oc1ccccc1C)c1ccccc1.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C22H23F4NO2.C20H26N2.C17H21NO/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h1,3-4,6-9,15,29H,2,5,10-14H2;4-11,16H,12-15H2,1-3H3;3-11,17-18H,12-13H2,1-2H3/t;;17-/m..1/s1
• InChIKey: PPNLDCHIIGCGKE-GZXFRAFZSA-N
• XLogP: 12.64
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.23
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine?

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine (CID 87947316) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine.

What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine?

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine is CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.CNCC[C@@H](Oc1ccccc1C)c1ccccc1.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.

What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine?

The InChIKey is PPNLDCHIIGCGKE-GZXFRAFZSA-N. The full InChI is InChI=1S/C22H23F4NO2.C20H26N2.C17H21NO/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h1,3-4,6-9,15,29H,2,5,10-14H2;4-11,16H,12-15H2,1-3H3;3-11,17-18H,12-13H2,1-2H3/t;;17-/m..1/s1.

What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine?

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine has a molecular weight of 959.23 g/mol, XLogP of 12.64, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine is sourced from PubChem (CID 87947316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).