4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline

C26H33F3N2O2 — CID 11669833

About 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline

4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline (PubChem CID 11669833) has the molecular formula C26H33F3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 11669833
• Molecular Formula: C26H33F3N2O2
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.25
• IUPAC Name: 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
• SMILES: COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(C(F)(F)F)C4)ccc32)cc1
• InChI: InChI=1S/C26H33F3N2O2/c1-30-16-20-15-23(33-14-4-13-31-12-3-5-21(17-31)26(27,28)29)10-11-24(20)25(18-30)19-6-8-22(32-2)9-7-19/h6-11,15,21,25H,3-5,12-14,16-18H2,1-2H3
• InChIKey: AQWGMJIFSCZRLZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline (CID 11669833) is 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(C(F)(F)F)C4)ccc32)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline?

The InChIKey is AQWGMJIFSCZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O2/c1-30-16-20-15-23(33-14-4-13-31-12-3-5-21(17-31)26(27,28)29)10-11-24(20)25(18-30)19-6-8-22(32-2)9-7-19/h6-11,15,21,25H,3-5,12-14,16-18H2,1-2H3.

What are the key properties of 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline?

4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline has a molecular weight of 462.56 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11669833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).