4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide

C24H15ClF3N3O3 — CID 5113602

IUPAC4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3N3O3/c25-15-11-9-14(10-12-15)21(32)30-29-13-18-16-5-1-2-6-17(16)22(33)31(23(18)34)20-8-4-3-7-19(20)24(26,27)28/h1-13,34H,(H,30,32)
InChIKeyZQMAERUOKSZTEW-UHFFFAOYSA-N
MW485.85 g/mol
LogP5.13
Rot. Bonds4

About 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide

4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide (PubChem CID 5113602) has the molecular formula C24H15ClF3N3O3 and a molecular weight of 485.85 g/mol. Its IUPAC name is 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
PubChem CID5113602
Molecular FormulaC24H15ClF3N3O3
Molecular Weight485.85 g/mol
Exact Mass485.08
IUPAC Name4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
SMILESO=C(NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12)c1ccc(Cl)cc1
InChIInChI=1S/C24H15ClF3N3O3/c25-15-11-9-14(10-12-15)21(32)30-29-13-18-16-5-1-2-6-17(16)22(33)31(23(18)34)20-8-4-3-7-19(20)24(26,27)28/h1-13,34H,(H,30,32)
InChIKeyZQMAERUOKSZTEW-UHFFFAOYSA-N
XLogP5.13
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
CID 2313933
4-[(2,5-dichlorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2320257
4-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2312209
4-chloro-N-[(E)-[2-[3-(diethylsulfamoyl)phenyl]-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
CID 135432466
N-[(E)-[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
CID 135709344
N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 4875481
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
4-(4,5-dihydro-1,3-thiazol-2-yliminomethyl)-3-hydroxy-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2310288
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]propanamide
CID 5199124
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
CID 21379721
3-hydroxy-4-[[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2314987
3-hydroxy-4-[(3-nitrophenyl)iminomethyl]-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 2308368

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide (CID 5113602) is 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide is O=C(NN=Cc1c(O)n(-c2ccccc2C(F)(F)F)c(=O)c2ccccc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
The InChIKey is ZQMAERUOKSZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O3/c25-15-11-9-14(10-12-15)21(32)30-29-13-18-16-5-1-2-6-17(16)22(33)31(23(18)34)20-8-4-3-7-19(20)24(26,27)28/h1-13,34H,(H,30,32).
What are the key properties of 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide?
4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide has a molecular weight of 485.85 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 5113602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).