(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide

C25H30F3N3O2S — CID 70208016

IUPAC(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OSC(F)(F)F)cc3C2)cc1
InChIInChI=1S/C25H30F3N3O2S/c1-30(2)22-9-5-19(6-10-22)7-12-24(32)29-14-3-4-15-31-16-13-20-8-11-23(17-21(20)18-31)33-34-25(26,27)28/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,29,32)/b12-7+
InChIKeyIZSXIEJNRJVWTH-KPKJPENVSA-N
MW493.60 g/mol
LogP5.27
Rot. Bonds10

About (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide

(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide (PubChem CID 70208016) has the molecular formula C25H30F3N3O2S and a molecular weight of 493.60 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide
PubChem CID70208016
Molecular FormulaC25H30F3N3O2S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide
SMILESCN(C)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OSC(F)(F)F)cc3C2)cc1
InChIInChI=1S/C25H30F3N3O2S/c1-30(2)22-9-5-19(6-10-22)7-12-24(32)29-14-3-4-15-31-16-13-20-8-11-23(17-21(20)18-31)33-34-25(26,27)28/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,29,32)/b12-7+
InChIKeyIZSXIEJNRJVWTH-KPKJPENVSA-N
XLogP5.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide (CID 70208016) is (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide is CN(C)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OSC(F)(F)F)cc3C2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide?
The InChIKey is IZSXIEJNRJVWTH-KPKJPENVSA-N. The full InChI is InChI=1S/C25H30F3N3O2S/c1-30(2)22-9-5-19(6-10-22)7-12-24(32)29-14-3-4-15-31-16-13-20-8-11-23(17-21(20)18-31)33-34-25(26,27)28/h5-12,17H,3-4,13-16,18H2,1-2H3,(H,29,32)/b12-7+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide?
(E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide has a molecular weight of 493.60 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-N-[4-[7-(trifluoromethylsulfanyloxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]prop-2-enamide is sourced from PubChem (CID 70208016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).