[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone

C29H24F3NO3S — CID 92822313

About [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone

[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone (PubChem CID 92822313) has the molecular formula C29H24F3NO3S and a molecular weight of 523.58 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
• PubChem CID: 92822313
• Molecular Formula: C29H24F3NO3S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.14
• IUPAC Name: [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)s1)CC2
• InChI: InChI=1S/C29H24F3NO3S/c1-35-23-16-19-13-14-33(27(18-7-4-3-5-8-18)22(19)17-24(23)36-2)28(34)26-12-11-25(37-26)20-9-6-10-21(15-20)29(30,31)32/h3-12,15-17,27H,13-14H2,1-2H3/t27-/m0/s1
• InChIKey: WHRBGWSCYPJFJU-MHZLTWQESA-N
• XLogP: 7.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone?

The IUPAC name of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone (CID 92822313) is [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone.

What is the SMILES notation for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone?

The canonical SMILES for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1ccc(-c3cccc(C(F)(F)F)c3)s1)CC2.

What is the InChIKey of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone?

The InChIKey is WHRBGWSCYPJFJU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H24F3NO3S/c1-35-23-16-19-13-14-33(27(18-7-4-3-5-8-18)22(19)17-24(23)36-2)28(34)26-12-11-25(37-26)20-9-6-10-21(15-20)29(30,31)32/h3-12,15-17,27H,13-14H2,1-2H3/t27-/m0/s1.

What are the key properties of [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone?

[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone has a molecular weight of 523.58 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 92822313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).