[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate

C28H23F3N4O5 — CID 153322544

IUPAC[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C)cc(NC2CCN(c3ccc(-c4nn(OC(=O)C(F)(F)F)c(=O)c5ccccc45)cc3)C2=O)c1
InChIInChI=1S/C28H23F3N4O5/c1-16-13-18(15-20(14-16)39-2)32-23-11-12-34(26(23)37)19-9-7-17(8-10-19)24-21-5-3-4-6-22(21)25(36)35(33-24)40-27(38)28(29,30)31/h3-10,13-15,23,32H,11-12H2,1-2H3
InChIKeyBKOXWKGAKUUWET-UHFFFAOYSA-N
MW552.51 g/mol
LogP4.12
Rot. Bonds6

About [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate

[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 153322544) has the molecular formula C28H23F3N4O5 and a molecular weight of 552.51 g/mol. Its IUPAC name is [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID153322544
Molecular FormulaC28H23F3N4O5
Molecular Weight552.51 g/mol
Exact Mass552.16
IUPAC Name[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc(C)cc(NC2CCN(c3ccc(-c4nn(OC(=O)C(F)(F)F)c(=O)c5ccccc45)cc3)C2=O)c1
InChIInChI=1S/C28H23F3N4O5/c1-16-13-18(15-20(14-16)39-2)32-23-11-12-34(26(23)37)19-9-7-17(8-10-19)24-21-5-3-4-6-22(21)25(36)35(33-24)40-27(38)28(29,30)31/h3-10,13-15,23,32H,11-12H2,1-2H3
InChIKeyBKOXWKGAKUUWET-UHFFFAOYSA-N
XLogP4.12
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate 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 [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate (CID 153322544) is [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate is COc1cc(C)cc(NC2CCN(c3ccc(-c4nn(OC(=O)C(F)(F)F)c(=O)c5ccccc45)cc3)C2=O)c1.
What is the InChIKey of [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is BKOXWKGAKUUWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O5/c1-16-13-18(15-20(14-16)39-2)32-23-11-12-34(26(23)37)19-9-7-17(8-10-19)24-21-5-3-4-6-22(21)25(36)35(33-24)40-27(38)28(29,30)31/h3-10,13-15,23,32H,11-12H2,1-2H3.
What are the key properties of [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 552.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153322544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).