4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

C30H30F3N3O4 — CID 45209271

IUPAC4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(CC(C)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)ccc1O
InChIInChI=1S/C30H30F3N3O4/c1-19(15-20-9-10-25(37)26(17-20)40-2)34-11-13-35(14-12-34)24-8-4-7-23-27(24)29(39)36(28(23)38)18-21-5-3-6-22(16-21)30(31,32)33/h3-10,16-17,19,37H,11-15,18H2,1-2H3
InChIKeyKACGIUXKKMUSDE-UHFFFAOYSA-N
MW553.58 g/mol
LogP4.97
Rot. Bonds7

About 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione

4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 45209271) has the molecular formula C30H30F3N3O4 and a molecular weight of 553.58 g/mol. Its IUPAC name is 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID45209271
Molecular FormulaC30H30F3N3O4
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(CC(C)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)ccc1O
InChIInChI=1S/C30H30F3N3O4/c1-19(15-20-9-10-25(37)26(17-20)40-2)34-11-13-35(14-12-34)24-8-4-7-23-27(24)29(39)36(28(23)38)18-21-5-3-6-22(16-21)30(31,32)33/h3-10,16-17,19,37H,11-15,18H2,1-2H3
InChIKeyKACGIUXKKMUSDE-UHFFFAOYSA-N
XLogP4.97
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(2-methyl-1-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627671
2-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 23627428
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 58295952
1-[3-(trifluoromethyl)phenyl]-4-[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 1375720
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892
1-phenyl-4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazine
CID 782196
2-[4-[(2S)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperazin-1-yl]pyrimidine
CID 30980798
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
2-methoxy-4-[(2R)-2-thiomorpholin-4-ylpropyl]phenol
CID 40514865
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
CID 98348006
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-3-carboxamide
CID 98348005

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione (CID 45209271) is 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is COc1cc(CC(C)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)ccc1O.
What is the InChIKey of 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KACGIUXKKMUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4/c1-19(15-20-9-10-25(37)26(17-20)40-2)34-11-13-35(14-12-34)24-8-4-7-23-27(24)29(39)36(28(23)38)18-21-5-3-6-22(16-21)30(31,32)33/h3-10,16-17,19,37H,11-15,18H2,1-2H3.
What are the key properties of 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione?
4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 553.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperazin-1-yl]-2-[[3-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 45209271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).