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

C26H33F3N2O2 — CID 11669833

IUPAC4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(C(F)(F)F)C4)ccc32)cc1
InChIInChI=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
InChIKeyAQWGMJIFSCZRLZ-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.32
Rot. Bonds7

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 Name4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
PubChem CID11669833
Molecular FormulaC26H33F3N2O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name4-(4-methoxyphenyl)-2-methyl-7-[3-[3-(trifluoromethyl)piperidin-1-yl]propoxy]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(C(F)(F)F)C4)ccc32)cc1
InChIInChI=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
InChIKeyAQWGMJIFSCZRLZ-UHFFFAOYSA-N
XLogP5.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).