N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C26H29F3N2O3 — CID 57273604

IUPACN-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN1CCC2(c3cccc(O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CCC2(O)C1
InChIInChI=1S/C26H29F3N2O3/c1-31-13-12-24(19-5-3-7-22(32)15-19)16-21(10-11-25(24,34)17-31)30-23(33)9-8-18-4-2-6-20(14-18)26(27,28)29/h2-9,14-15,21,32,34H,10-13,16-17H2,1H3,(H,30,33)
InChIKeyZAOUXMKZCYFQAQ-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.10
Rot. Bonds4

About N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 57273604) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID57273604
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC NameN-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN1CCC2(c3cccc(O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CCC2(O)C1
InChIInChI=1S/C26H29F3N2O3/c1-31-13-12-24(19-5-3-7-22(32)15-19)16-21(10-11-25(24,34)17-31)30-23(33)9-8-18-4-2-6-20(14-18)26(27,28)29/h2-9,14-15,21,32,34H,10-13,16-17H2,1H3,(H,30,33)
InChIKeyZAOUXMKZCYFQAQ-UHFFFAOYSA-N
XLogP4.10
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 57273604) is N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN1CCC2(c3cccc(O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CCC2(O)C1.
What is the InChIKey of N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZAOUXMKZCYFQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-31-13-12-24(19-5-3-7-22(32)15-19)16-21(10-11-25(24,34)17-31)30-23(33)9-8-18-4-2-6-20(14-18)26(27,28)29/h2-9,14-15,21,32,34H,10-13,16-17H2,1H3,(H,30,33).
What are the key properties of N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 474.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 57273604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).