4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

C26H19F6N3O4S — CID 4051341

IUPAC4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C26H19F6N3O4S/c1-2-33-21-11-10-17(40(38,39)26(30,31)32)13-22(21)34-14-20-18-8-3-4-9-19(18)23(36)35(24(20)37)16-7-5-6-15(12-16)25(27,28)29/h3-14,33,37H,2H2,1H3/b34-14+
InChIKeyQKASPMYROFGCBP-HBHSWBPBSA-N
MW583.51 g/mol
LogP6.19
Rot. Bonds6

About 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one

4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 4051341) has the molecular formula C26H19F6N3O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID4051341
Molecular FormulaC26H19F6N3O4S
Molecular Weight583.51 g/mol
Exact Mass583.10
IUPAC Name4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCCNc1ccc(S(=O)(=O)C(F)(F)F)cc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C26H19F6N3O4S/c1-2-33-21-11-10-17(40(38,39)26(30,31)32)13-22(21)34-14-20-18-8-3-4-9-19(18)23(36)35(24(20)37)16-7-5-6-15(12-16)25(27,28)29/h3-14,33,37H,2H2,1H3/b34-14+
InChIKeyQKASPMYROFGCBP-HBHSWBPBSA-N
XLogP6.19
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
4-[(2,5-dimethylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3542357
3-hydroxy-4-(pyridin-4-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341803
3-hydroxy-4-(5,6,7,8-tetrahydronaphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2341858
3-hydroxy-4-[(E)-pyridin-2-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135474179
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320784
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
methyl 2-[2-[[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]-1,3-thiazol-4-yl]acetate
CID 4832269
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
4-[(1,1-dioxothiolan-3-yl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 4889344
4-[(4-chloro-3-morpholin-4-ylsulfonylphenyl)iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 3279547

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 4051341) is 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1/N=C/c1c(O)n(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is QKASPMYROFGCBP-HBHSWBPBSA-N. The full InChI is InChI=1S/C26H19F6N3O4S/c1-2-33-21-11-10-17(40(38,39)26(30,31)32)13-22(21)34-14-20-18-8-3-4-9-19(18)23(36)35(24(20)37)16-7-5-6-15(12-16)25(27,28)29/h3-14,33,37H,2H2,1H3/b34-14+.
What are the key properties of 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one?
4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 583.51 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(ethylamino)-5-(trifluoromethylsulfonyl)phenyl]iminomethyl]-3-hydroxy-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 4051341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).