N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

C20H19F3N4O3 — CID 55380801

IUPACN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H19F3N4O3/c1-26(2)16-8-7-12(20(21,22)23)11-15(16)24-17(28)9-10-27-19(30)14-6-4-3-5-13(14)18(29)25-27/h3-8,11H,9-10H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyOAXIDKNOOAKLFB-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.80
Rot. Bonds5

About N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (PubChem CID 55380801) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
PubChem CID55380801
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC NameN-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C20H19F3N4O3/c1-26(2)16-8-7-12(20(21,22)23)11-15(16)24-17(28)9-10-27-19(30)14-6-4-3-5-13(14)18(29)25-27/h3-8,11H,9-10H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyOAXIDKNOOAKLFB-UHFFFAOYSA-N
XLogP2.80
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 16573047
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 40723465
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 112766856
N-(3,5-difluorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 24530023
N-(2-anilinophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 112773070
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30444667
N-(2,3-dichlorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51195189
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 37246021
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]propanamide
CID 36544756
N-[4-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoylamino]phenyl]-2-methylpropanamide
CID 78804551
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51116034

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The IUPAC name of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide (CID 55380801) is N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The canonical SMILES for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
The InChIKey is OAXIDKNOOAKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-26(2)16-8-7-12(20(21,22)23)11-15(16)24-17(28)9-10-27-19(30)14-6-4-3-5-13(14)18(29)25-27/h3-8,11H,9-10H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide?
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide has a molecular weight of 420.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide is sourced from PubChem (CID 55380801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).