[4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C32H35F3N2O5 — CID 57318058

IUPAC[4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(OC(C)=O)C2C1
InChIInChI=1S/C32H35F3N2O5/c1-4-14-37-15-13-31(24-8-6-10-27(17-24)41-21(2)38)19-26(18-29(28(31)20-37)42-22(3)39)36-30(40)12-11-23-7-5-9-25(16-23)32(33,34)35/h4-12,16-17,26,28-29H,1,13-15,18-20H2,2-3H3,(H,36,40)
InChIKeyLGLKDSZUKQFMFL-UHFFFAOYSA-N
MW584.64 g/mol
LogP5.30
Rot. Bonds8

About [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 57318058) has the molecular formula C32H35F3N2O5 and a molecular weight of 584.64 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID57318058
Molecular FormulaC32H35F3N2O5
Molecular Weight584.64 g/mol
Exact Mass584.25
IUPAC Name[4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESC=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(OC(C)=O)C2C1
InChIInChI=1S/C32H35F3N2O5/c1-4-14-37-15-13-31(24-8-6-10-27(17-24)41-21(2)38)19-26(18-29(28(31)20-37)42-22(3)39)36-30(40)12-11-23-7-5-9-25(16-23)32(33,34)35/h4-12,16-17,26,28-29H,1,13-15,18-20H2,2-3H3,(H,36,40)
InChIKeyLGLKDSZUKQFMFL-UHFFFAOYSA-N
XLogP5.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 57318058) is [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is C=CCN1CCC2(c3cccc(OC(C)=O)c3)CC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC(OC(C)=O)C2C1.
What is the InChIKey of [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is LGLKDSZUKQFMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O5/c1-4-14-37-15-13-31(24-8-6-10-27(17-24)41-21(2)38)19-26(18-29(28(31)20-37)42-22(3)39)36-30(40)12-11-23-7-5-9-25(16-23)32(33,34)35/h4-12,16-17,26,28-29H,1,13-15,18-20H2,2-3H3,(H,36,40).
What are the key properties of [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 584.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(3-acetyloxyphenyl)-2-prop-2-enyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 57318058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).