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

C30H33F3N2O5 — CID 56980641

IUPAC[4a-(3-acetyloxyphenyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(C)CC2C(OC(C)=O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C30H33F3N2O5/c1-19(36)39-25-9-5-7-22(15-25)29-12-13-35(3)18-26(29)27(40-20(2)37)16-24(17-29)34-28(38)11-10-21-6-4-8-23(14-21)30(31,32)33/h4-11,14-15,24,26-27H,12-13,16-18H2,1-3H3,(H,34,38)
InChIKeyPKEYTDKGXFJVNO-UHFFFAOYSA-N
MW558.60 g/mol
LogP4.74
Rot. Bonds6

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

[4a-(3-acetyloxyphenyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 56980641) has the molecular formula C30H33F3N2O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is [4a-(3-acetyloxyphenyl)-2-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID56980641
Molecular FormulaC30H33F3N2O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Name[4a-(3-acetyloxyphenyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(C)CC2C(OC(C)=O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C30H33F3N2O5/c1-19(36)39-25-9-5-7-22(15-25)29-12-13-35(3)18-26(29)27(40-20(2)37)16-24(17-29)34-28(38)11-10-21-6-4-8-23(14-21)30(31,32)33/h4-11,14-15,24,26-27H,12-13,16-18H2,1-3H3,(H,34,38)
InChIKeyPKEYTDKGXFJVNO-UHFFFAOYSA-N
XLogP4.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 56980641) is [4a-(3-acetyloxyphenyl)-2-methyl-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-methyl-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-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc(C23CCN(C)CC2C(OC(C)=O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of [4a-(3-acetyloxyphenyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is PKEYTDKGXFJVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5/c1-19(36)39-25-9-5-7-22(15-25)29-12-13-35(3)18-26(29)27(40-20(2)37)16-24(17-29)34-28(38)11-10-21-6-4-8-23(14-21)30(31,32)33/h4-11,14-15,24,26-27H,12-13,16-18H2,1-3H3,(H,34,38).
What are the key properties of [4a-(3-acetyloxyphenyl)-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[4a-(3-acetyloxyphenyl)-2-methyl-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 558.60 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4a-(3-acetyloxyphenyl)-2-methyl-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 56980641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).