2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione

C26H24F3N3O3S — CID 45227870

IUPAC2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC(c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)c2C1=O
InChIInChI=1S/C26H24F3N3O3S/c1-17(22-6-3-15-36-22)32-24(33)20-4-2-5-21(23(20)25(32)34)31-13-11-30(12-14-31)16-18-7-9-19(10-8-18)35-26(27,28)29/h2-10,15,17H,11-14,16H2,1H3
InChIKeyLPMHPHROUUHJRR-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.33
Rot. Bonds6

About 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 45227870) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID45227870
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC(c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)c2C1=O
InChIInChI=1S/C26H24F3N3O3S/c1-17(22-6-3-15-36-22)32-24(33)20-4-2-5-21(23(20)25(32)34)31-13-11-30(12-14-31)16-18-7-9-19(10-8-18)35-26(27,28)29/h2-10,15,17H,11-14,16H2,1H3
InChIKeyLPMHPHROUUHJRR-UHFFFAOYSA-N
XLogP5.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.33
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-prop-2-enoxyphenyl)methyl]piperazin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45251308
4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42471256
4-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 45181090
2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]phenol
CID 23081158
1-(2-ethoxyphenyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 2845250
4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785
1-[1,3-dioxo-2-[(1S)-1-thiophen-2-ylethyl]isoindol-4-yl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 125163864
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
4-[3-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45252976
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
CID 42381762
N-cyclohexyl-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 45210846
2-[(3,4-dimethoxyphenyl)methyl]-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 23627892

Frequently Asked Questions

What is the IUPAC name of 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 45227870) is 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione is CC(c1cccs1)N1C(=O)c2cccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)c2C1=O.
What is the InChIKey of 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is LPMHPHROUUHJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-17(22-6-3-15-36-22)32-24(33)20-4-2-5-21(23(20)25(32)34)31-13-11-30(12-14-31)16-18-7-9-19(10-8-18)35-26(27,28)29/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?
2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 515.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-thiophen-2-ylethyl)-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).