N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C26H21FN4O2 — CID 55810892

IUPACN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C26H21FN4O2/c1-18-23-7-2-3-8-24(23)26(33)31(29-18)17-25(32)30(16-21-5-4-6-22(27)13-21)15-20-11-9-19(14-28)10-12-20/h2-13H,15-17H2,1H3
InChIKeyHGNJJGMMPUPEMX-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.94
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 55810892) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID55810892
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1nn(CC(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C26H21FN4O2/c1-18-23-7-2-3-8-24(23)26(33)31(29-18)17-25(32)30(16-21-5-4-6-22(27)13-21)15-20-11-9-19(14-28)10-12-20/h2-13H,15-17H2,1H3
InChIKeyHGNJJGMMPUPEMX-UHFFFAOYSA-N
XLogP3.94
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 35701227
N-[(4-cyanophenyl)methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)methyl]propanamide
CID 55993066
4-[[(3-fluorophenyl)methyl-(2-methylprop-2-enyl)amino]methyl]benzonitrile
CID 56525604
3-bromo-N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 55993585
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2608298
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 70722037
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38295923
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9072690
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 9318110
N-[(4-cyanophenyl)methyl]-N-methyl-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 39860769
N-butyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 70782852

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 55810892) is N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1nn(CC(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(=O)c2ccccc12.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is HGNJJGMMPUPEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c1-18-23-7-2-3-8-24(23)26(33)31(29-18)17-25(32)30(16-21-5-4-6-22(27)13-21)15-20-11-9-19(14-28)10-12-20/h2-13H,15-17H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 55810892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).