(E)-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 70339375

IUPAC(E)-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
SMILESCN1CCC2(c3cccc(O)c3)CC(NC(=O)/C=C/c3cccc(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)/b9-8+
InChIKeyZAOUXMKZCYFQAQ-CMDGGOBGSA-N
MW474.52 g/mol
LogP4.10
Rot. Bonds4

About (E)-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

(E)-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 70339375) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is (E)-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 Name(E)-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 CID70339375
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name(E)-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
SMILESCN1CCC2(c3cccc(O)c3)CC(NC(=O)/C=C/c3cccc(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)/b9-8+
InChIKeyZAOUXMKZCYFQAQ-CMDGGOBGSA-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'}

Analyze (E)-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 with MolForge

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Related Compounds

(6R,6aS,11aR)-14-(cyclopropyl-methyl)-2,6a-dihydroxy-5,6,6a,7,10a,11-hexahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389026
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18661862
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18661876
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18661957
[(4aS,6R,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18661964
[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-6-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18661975
[(4aS,6S,8aR)-4a-(3-hydroxyphenyl)-6-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 18661983
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662068
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662075
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662085
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662093
N-[(4aS,6R,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 18662101

Frequently Asked Questions

What is the IUPAC name of (E)-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 (E)-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 70339375) is (E)-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 (E)-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 (E)-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=C/c3cccc(C(F)(F)F)c3)CCC2(O)C1.
What is the InChIKey of (E)-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-CMDGGOBGSA-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)/b9-8+.
What are the key properties of (E)-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?
(E)-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 (E)-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 70339375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).