4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione

C24H25F2N3O3 — CID 42484794

IUPAC4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc(F)cc4F)CC3)c2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C24H25F2N3O3/c25-17-7-6-16(20(26)13-17)14-27-8-10-28(11-9-27)21-5-1-4-19-22(21)24(31)29(23(19)30)15-18-3-2-12-32-18/h1,4-7,13,18H,2-3,8-12,14-15H2/t18-/m1/s1
InChIKeyWWTYHEYCSKCMAG-GOSISDBHSA-N
MW441.48 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione

4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione (PubChem CID 42484794) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
PubChem CID42484794
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc(F)cc4F)CC3)c2C(=O)N1C[C@H]1CCCO1
InChIInChI=1S/C24H25F2N3O3/c25-17-7-6-16(20(26)13-17)14-27-8-10-28(11-9-27)21-5-1-4-19-22(21)24(31)29(23(19)30)15-18-3-2-12-32-18/h1,4-7,13,18H,2-3,8-12,14-15H2/t18-/m1/s1
InChIKeyWWTYHEYCSKCMAG-GOSISDBHSA-N
XLogP3.06
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-[4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42436207
4-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42451238
4-[4-[(3-hydroxy-4-methoxyphenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56855976
4-[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 74806078
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 42467134
2-[[(2R)-oxolan-2-yl]methyl]-4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 125163023
4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 124757198
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]isoindole-1,3-dione
CID 28881531
4,6-difluoro-1-(oxolan-2-ylmethyl)indole-2,3-dione
CID 55090457
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(2-fluorophenyl)methyl]-4-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 26396853

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione (CID 42484794) is 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4ccc(F)cc4F)CC3)c2C(=O)N1C[C@H]1CCCO1.
What is the InChIKey of 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione?
The InChIKey is WWTYHEYCSKCMAG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c25-17-7-6-16(20(26)13-17)14-27-8-10-28(11-9-27)21-5-1-4-19-22(21)24(31)29(23(19)30)15-18-3-2-12-32-18/h1,4-7,13,18H,2-3,8-12,14-15H2/t18-/m1/s1.
What are the key properties of 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione?
4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione has a molecular weight of 441.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-[[(2R)-oxolan-2-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 42484794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).