4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide

C22H15ClF2N4O2 — CID 5187941

IUPAC4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H15ClF2N4O2/c23-22(24,25)31-16-11-9-15(10-12-16)27-21-18-4-2-1-3-17(18)19(28-29-21)13-5-7-14(8-6-13)20(26)30/h1-12H,(H2,26,30)(H,27,29)
InChIKeyGUSAPNPQBHFHSX-UHFFFAOYSA-N
MW440.84 g/mol
LogP5.31
Rot. Bonds6

About 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide

4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide (PubChem CID 5187941) has the molecular formula C22H15ClF2N4O2 and a molecular weight of 440.84 g/mol. Its IUPAC name is 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide
PubChem CID5187941
Molecular FormulaC22H15ClF2N4O2
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C22H15ClF2N4O2/c23-22(24,25)31-16-11-9-15(10-12-16)27-21-18-4-2-1-3-17(18)19(28-29-21)13-5-7-14(8-6-13)20(26)30/h1-12H,(H2,26,30)(H,27,29)
InChIKeyGUSAPNPQBHFHSX-UHFFFAOYSA-N
XLogP5.31
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.84
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide 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

2-methoxy-N-methyl-5-[(4-methylphthalazin-1-yl)amino]benzamide
CID 1394690
Methyl 4-[4-({4-[chloro(difluoro)methoxy]phenyl}amino)phthalazin-1-yl]benzoate
CID 5292029
N,N-Diethyl-4-[4-(4-hydroxy-phenylamino)-phthalazin-1-yl]-benzamide
CID 1386453
4-{4-[(4-Methoxyphenyl)amino]phthalazin-1-yl}benzamide
CID 1391316
5-((4-(4-Hydroxyphenyl)phthalazin-1-yl)amino)-2-methoxybenzamide
CID 1384343
[2-Methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-(1-piperidinyl)methanone
CID 6407317
(2-Methoxy-5-((4-phenylphthalazin-1-yl)amino)phenyl)(piperidin-1-yl)methanone
CID 6413332
N-(2-hydroxyethyl)-4-(4-((4-hydroxyphenyl)amino)phthalazin-1-yl)benzamide
CID 1917022
N-(2-hydroxyethyl)-4-[4-(4-methoxyanilino)phthalazin-1-yl]benzamide
CID 2888589
(4-(4-((4-(Chlorodifluoromethoxy)phenyl)amino)phthalazin-1-yl)phenyl)(morpholino)methanone
CID 3472544
N-(4-methoxyphenyl)-4-phenylphthalazin-1-amine
CID 2869439
2-Methoxy-5-((4-methylphthalazin-1-yl)amino)benzamide
CID 659452

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide (CID 5187941) is 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide is NC(=O)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
The InChIKey is GUSAPNPQBHFHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N4O2/c23-22(24,25)31-16-11-9-15(10-12-16)27-21-18-4-2-1-3-17(18)19(28-29-21)13-5-7-14(8-6-13)20(26)30/h1-12H,(H2,26,30)(H,27,29).
What are the key properties of 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide?
4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide has a molecular weight of 440.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]benzamide is sourced from PubChem (CID 5187941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).