2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol

C30H32F2N2O — CID 91150226

IUPAC2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
SMILESCCCC#Cc1ccc(-c2cc(Nc3cccc4c3CCN(CC(F)(F)CO)C4)ccc2C)cc1
InChIInChI=1S/C30H32F2N2O/c1-3-4-5-7-23-11-13-24(14-12-23)28-18-26(15-10-22(28)2)33-29-9-6-8-25-19-34(17-16-27(25)29)20-30(31,32)21-35/h6,8-15,18,33,35H,3-4,16-17,19-21H2,1-2H3
InChIKeyAPTUGFWGSWYSPE-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.54
Rot. Bonds7

About 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol

2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol (PubChem CID 91150226) has the molecular formula C30H32F2N2O and a molecular weight of 474.60 g/mol. Its IUPAC name is 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
PubChem CID91150226
Molecular FormulaC30H32F2N2O
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
SMILESCCCC#Cc1ccc(-c2cc(Nc3cccc4c3CCN(CC(F)(F)CO)C4)ccc2C)cc1
InChIInChI=1S/C30H32F2N2O/c1-3-4-5-7-23-11-13-24(14-12-23)28-18-26(15-10-22(28)2)33-29-9-6-8-25-19-34(17-16-27(25)29)20-30(31,32)21-35/h6,8-15,18,33,35H,3-4,16-17,19-21H2,1-2H3
InChIKeyAPTUGFWGSWYSPE-UHFFFAOYSA-N
XLogP6.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol (CID 91150226) is 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol is CCCC#Cc1ccc(-c2cc(Nc3cccc4c3CCN(CC(F)(F)CO)C4)ccc2C)cc1.
What is the InChIKey of 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
The InChIKey is APTUGFWGSWYSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N2O/c1-3-4-5-7-23-11-13-24(14-12-23)28-18-26(15-10-22(28)2)33-29-9-6-8-25-19-34(17-16-27(25)29)20-30(31,32)21-35/h6,8-15,18,33,35H,3-4,16-17,19-21H2,1-2H3.
What are the key properties of 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol?
2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol has a molecular weight of 474.60 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[5-[4-methyl-3-(4-pent-1-ynylphenyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol is sourced from PubChem (CID 91150226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).