[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate

C27H21F3N4O4 — CID 153322546

IUPAC[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C1C(NCc2ccccc2)CCN1c1ccc(-c2nn(OC(=O)C(F)(F)F)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H21F3N4O4/c28-27(29,30)26(37)38-34-24(35)21-9-5-4-8-20(21)23(32-34)18-10-12-19(13-11-18)33-15-14-22(25(33)36)31-16-17-6-2-1-3-7-17/h1-13,22,31H,14-16H2
InChIKeyPWNAPQNRYDTFGP-UHFFFAOYSA-N
MW522.48 g/mol
LogP3.48
Rot. Bonds6

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

[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 153322546) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
PubChem CID153322546
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC Name[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C1C(NCc2ccccc2)CCN1c1ccc(-c2nn(OC(=O)C(F)(F)F)c(=O)c3ccccc23)cc1
InChIInChI=1S/C27H21F3N4O4/c28-27(29,30)26(37)38-34-24(35)21-9-5-4-8-20(21)23(32-34)18-10-12-19(13-11-18)33-15-14-22(25(33)36)31-16-17-6-2-1-3-7-17/h1-13,22,31H,14-16H2
InChIKeyPWNAPQNRYDTFGP-UHFFFAOYSA-N
XLogP3.48
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[4-[3-(benzylamino)-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

Related Compounds

[4-[4-[3-(2-methoxyanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
CID 153322542
[4-[4-[3-(3-methoxy-5-methylanilino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate
CID 153322544
4-[4-[3-[(1-methyl-3-propan-2-ylpyrazol-5-yl)amino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one;2,2,2-trifluoroacetic acid
CID 139531425
2-methyl-4-[4-[2-oxo-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]phenyl]phthalazin-1-one
CID 163502250
3-[[[1-[4-(difluoromethoxy)phenyl]-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
CID 122031444
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 175824331
4-[(carbamoylamino)methyl]-N-(2-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 136524592
(3S)-3-(benzylamino)-1-(4-methoxyphenyl)azetidin-2-one
CID 99978732
3-[[[1-(4-cyanophenyl)-2-oxopiperidin-3-yl]amino]methyl]benzoic acid
CID 122032701
4-[4-[3-[4-(difluoromethoxy)anilino]-2-oxopyrrolidin-1-yl]phenyl]-2H-phthalazin-1-one
CID 139531371
3-(cyclohex-3-en-1-ylmethylamino)-1-phenylpyrrolidin-2-one
CID 119127762
1-(4-methylphenyl)-3-[(5-methylthiophen-2-yl)methylamino]pyrrolidin-2-one
CID 146125935

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate (CID 153322546) is [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate is O=C1C(NCc2ccccc2)CCN1c1ccc(-c2nn(OC(=O)C(F)(F)F)c(=O)c3ccccc23)cc1.
What is the InChIKey of [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is PWNAPQNRYDTFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c28-27(29,30)26(37)38-34-24(35)21-9-5-4-8-20(21)23(32-34)18-10-12-19(13-11-18)33-15-14-22(25(33)36)31-16-17-6-2-1-3-7-17/h1-13,22,31H,14-16H2.
What are the key properties of [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate?
[4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 522.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(benzylamino)-2-oxopyrrolidin-1-yl]phenyl]-1-oxophthalazin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153322546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).