3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide

C25H19F3N4O3 — CID 4784122

IUPAC3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H19F3N4O3/c1-31(14-20(33)29-19-12-11-18(26)21(27)22(19)28)25(35)23-16-9-5-6-10-17(16)24(34)32(30-23)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,29,33)
InChIKeyPPJRVGKLTDTLKJ-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.57
Rot. Bonds6

About 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide

3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide (PubChem CID 4784122) has the molecular formula C25H19F3N4O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
PubChem CID4784122
Molecular FormulaC25H19F3N4O3
Molecular Weight480.45 g/mol
Exact Mass480.14
IUPAC Name3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C25H19F3N4O3/c1-31(14-20(33)29-19-12-11-18(26)21(27)22(19)28)25(35)23-16-9-5-6-10-17(16)24(34)32(30-23)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,29,33)
InChIKeyPPJRVGKLTDTLKJ-UHFFFAOYSA-N
XLogP3.57
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide (CID 4784122) is 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
The InChIKey is PPJRVGKLTDTLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-31(14-20(33)29-19-12-11-18(26)21(27)22(19)28)25(35)23-16-9-5-6-10-17(16)24(34)32(30-23)13-15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,29,33).
What are the key properties of 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 4784122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).