4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

C29H28F3N3O4 — CID 45181090

IUPAC4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)cc(OC)c1
InChIInChI=1S/C29H28F3N3O4/c1-38-22-14-20(15-23(16-22)39-2)17-33-10-12-34(13-11-33)25-5-3-4-24-26(25)28(37)35(27(24)36)18-19-6-8-21(9-7-19)29(30,31)32/h3-9,14-16H,10-13,17-18H2,1-2H3
InChIKeyPBPTUUNSAGQIOE-UHFFFAOYSA-N
MW539.55 g/mol
LogP4.84
Rot. Bonds7

About 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 45181090) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID45181090
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)cc(OC)c1
InChIInChI=1S/C29H28F3N3O4/c1-38-22-14-20(15-23(16-22)39-2)17-33-10-12-34(13-11-33)25-5-3-4-24-26(25)28(37)35(27(24)36)18-19-6-8-21(9-7-19)29(30,31)32/h3-9,14-16H,10-13,17-18H2,1-2H3
InChIKeyPBPTUUNSAGQIOE-UHFFFAOYSA-N
XLogP4.84
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.84
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

4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
2-[(2-fluorophenyl)methyl]-4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione
CID 42481187
4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45230835
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
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-[(3,4-dimethoxyphenyl)methyl]-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627894
4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45209271
4-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 26279171
2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 45227870
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 45181090) is 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is COc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)cc(OC)c1.
What is the InChIKey of 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is PBPTUUNSAGQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-38-22-14-20(15-23(16-22)39-2)17-33-10-12-34(13-11-33)25-5-3-4-24-26(25)28(37)35(27(24)36)18-19-6-8-21(9-7-19)29(30,31)32/h3-9,14-16H,10-13,17-18H2,1-2H3.
What are the key properties of 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 539.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 45181090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).