methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C29H27F2N3O4 — CID 3296748

IUPACmethyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C29H27F2N3O4/c1-38-29(37)21-6-12-24(13-7-21)34-26(35)18-25(28(34)36)32-14-16-33(17-15-32)27(19-2-8-22(30)9-3-19)20-4-10-23(31)11-5-20/h2-13,25,27H,14-18H2,1H3
InChIKeyZXFYECGBPKSUFM-UHFFFAOYSA-N
MW519.55 g/mol
LogP3.79
Rot. Bonds6

About methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 3296748) has the molecular formula C29H27F2N3O4 and a molecular weight of 519.55 g/mol. Its IUPAC name is methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID3296748
Molecular FormulaC29H27F2N3O4
Molecular Weight519.55 g/mol
Exact Mass519.20
IUPAC Namemethyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C29H27F2N3O4/c1-38-29(37)21-6-12-24(13-7-21)34-26(35)18-25(28(34)36)32-14-16-33(17-15-32)27(19-2-8-22(30)9-3-19)20-4-10-23(31)11-5-20/h2-13,25,27H,14-18H2,1H3
InChIKeyZXFYECGBPKSUFM-UHFFFAOYSA-N
XLogP3.79
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98054812
3-(4-benzhydrylpiperazin-1-yl)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2849630
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172724
methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92762684
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7348219
1-(4-fluorophenyl)-3-(4-oxopiperidin-1-yl)pyrrolidine-2,5-dione
CID 3881670
ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27914302
(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 1038557
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223
(3S)-3-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 1388366

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 3296748) is methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ZXFYECGBPKSUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O4/c1-38-29(37)21-6-12-24(13-7-21)34-26(35)18-25(28(34)36)32-14-16-33(17-15-32)27(19-2-8-22(30)9-3-19)20-4-10-23(31)11-5-20/h2-13,25,27H,14-18H2,1H3.
What are the key properties of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 519.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 3296748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).