2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

C18H15F3N4O4 — CID 23449590

IUPAC2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESNCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14N4O2.C2HF3O2/c17-9-14(21)18-11-5-3-4-10(8-11)15-12-6-1-2-7-13(12)16(22)20-19-15;3-2(4,5)1(6)7/h1-8H,9,17H2,(H,18,21)(H,20,22);(H,6,7)
InChIKeyXAGJABXUFQNFNJ-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.12
Rot. Bonds3

About 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid

2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 23449590) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID23449590
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESNCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H14N4O2.C2HF3O2/c17-9-14(21)18-11-5-3-4-10(8-11)15-12-6-1-2-7-13(12)16(22)20-19-15;3-2(4,5)1(6)7/h1-8H,9,17H2,(H,18,21)(H,20,22);(H,6,7)
InChIKeyXAGJABXUFQNFNJ-UHFFFAOYSA-N
XLogP2.12
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
CID 23449507
2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
CID 23449429
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 23449590) is 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is NCC(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XAGJABXUFQNFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2.C2HF3O2/c17-9-14(21)18-11-5-3-4-10(8-11)15-12-6-1-2-7-13(12)16(22)20-19-15;3-2(4,5)1(6)7/h1-8H,9,17H2,(H,18,21)(H,20,22);(H,6,7).
What are the key properties of 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid?
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.34 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23449590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).