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

C31H35F3N2O4 — CID 57048119

IUPAC[3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C31H35F3N2O4/c1-20(37)40-26-7-3-5-23(15-26)30-12-13-36(18-22-8-9-22)19-27(30)28(38)16-25(17-30)35-29(39)11-10-21-4-2-6-24(14-21)31(32,33)34/h2-7,10-11,14-15,22,25,27-28,38H,8-9,12-13,16-19H2,1H3,(H,35,39)
InChIKeyDRCKAQWJZCEGNN-UHFFFAOYSA-N
MW556.63 g/mol
LogP4.95
Rot. Bonds7

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

[3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 57048119) has the molecular formula C31H35F3N2O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID57048119
Molecular FormulaC31H35F3N2O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Name[3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1
InChIInChI=1S/C31H35F3N2O4/c1-20(37)40-26-7-3-5-23(15-26)30-12-13-36(18-22-8-9-22)19-27(30)28(38)16-25(17-30)35-29(39)11-10-21-4-2-6-24(14-21)31(32,33)34/h2-7,10-11,14-15,22,25,27-28,38H,8-9,12-13,16-19H2,1H3,(H,35,39)
InChIKeyDRCKAQWJZCEGNN-UHFFFAOYSA-N
XLogP4.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 57048119) is [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2C(O)CC(NC(=O)C=Cc2cccc(C(F)(F)F)c2)C3)c1.
What is the InChIKey of [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is DRCKAQWJZCEGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O4/c1-20(37)40-26-7-3-5-23(15-26)30-12-13-36(18-22-8-9-22)19-27(30)28(38)16-25(17-30)35-29(39)11-10-21-4-2-6-24(14-21)31(32,33)34/h2-7,10-11,14-15,22,25,27-28,38H,8-9,12-13,16-19H2,1H3,(H,35,39).
What are the key properties of [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 556.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cyclopropylmethyl)-8-hydroxy-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 57048119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).