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

C24H21F2N3O2S — CID 26279171

IUPAC4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc(F)c(F)c4)CC3)c2C(=O)N1Cc1ccsc1
InChIInChI=1S/C24H21F2N3O2S/c25-19-5-4-16(12-20(19)26)13-27-7-9-28(10-8-27)21-3-1-2-18-22(21)24(31)29(23(18)30)14-17-6-11-32-15-17/h1-6,11-12,15H,7-10,13-14H2
InChIKeyCNNIYXLCNLIXHU-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.14
Rot. Bonds5

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

4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (PubChem CID 26279171) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
PubChem CID26279171
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC Name4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(Cc4ccc(F)c(F)c4)CC3)c2C(=O)N1Cc1ccsc1
InChIInChI=1S/C24H21F2N3O2S/c25-19-5-4-16(12-20(19)26)13-27-7-9-28(10-8-27)21-3-1-2-18-22(21)24(31)29(23(18)30)14-17-6-11-32-15-17/h1-6,11-12,15H,7-10,13-14H2
InChIKeyCNNIYXLCNLIXHU-UHFFFAOYSA-N
XLogP4.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.14
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-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26357966
2-(1,3-thiazol-2-ylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 42432081
4-[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 56858739
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2-chlorophenyl)methyl]isoindole-1,3-dione
CID 56860816
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione (CID 26279171) is 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is O=C1c2cccc(N3CCN(Cc4ccc(F)c(F)c4)CC3)c2C(=O)N1Cc1ccsc1.
What is the InChIKey of 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is CNNIYXLCNLIXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c25-19-5-4-16(12-20(19)26)13-27-7-9-28(10-8-27)21-3-1-2-18-22(21)24(31)29(23(18)30)14-17-6-11-32-15-17/h1-6,11-12,15H,7-10,13-14H2.
What are the key properties of 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione?
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 453.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 26279171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).