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

C24H17F3N4O3 — CID 4787061

IUPAC3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
SMILESO=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C24H17F3N4O3/c25-17-10-11-18(21(27)20(17)26)29-19(32)12-28-23(33)22-15-8-4-5-9-16(15)24(34)31(30-22)13-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,28,33)(H,29,32)
InChIKeyPXVBSXMHHOOXJW-UHFFFAOYSA-N
MW466.42 g/mol
LogP3.23
Rot. Bonds6

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

3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide (PubChem CID 4787061) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
PubChem CID4787061
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
SMILESO=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C24H17F3N4O3/c25-17-10-11-18(21(27)20(17)26)29-19(32)12-28-23(33)22-15-8-4-5-9-16(15)24(34)31(30-22)13-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,28,33)(H,29,32)
InChIKeyPXVBSXMHHOOXJW-UHFFFAOYSA-N
XLogP3.23
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide (CID 4787061) is 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide is O=C(CNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
The InChIKey is PXVBSXMHHOOXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c25-17-10-11-18(21(27)20(17)26)29-19(32)12-28-23(33)22-15-8-4-5-9-16(15)24(34)31(30-22)13-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,28,33)(H,29,32).
What are the key properties of 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 4787061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).