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

C37H26Cl2F3N3O3S — CID 71501370

IUPAC2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)c1c(N2C(=O)c3ccccc3C2=O)sc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C37H26Cl2F3N3O3S/c38-24-13-9-22(10-14-24)32(46)31-28(21-43-17-19-44(20-18-43)30-8-4-3-7-29(30)37(40,41)42)33(23-11-15-25(39)16-12-23)49-36(31)45-34(47)26-5-1-2-6-27(26)35(45)48/h1-16H,17-21H2
InChIKeyMZTZVHYKPHGCPS-UHFFFAOYSA-N
MW720.60 g/mol
LogP9.09
Rot. Bonds7

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

2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione (PubChem CID 71501370) has the molecular formula C37H26Cl2F3N3O3S and a molecular weight of 720.60 g/mol. Its IUPAC name is 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione
PubChem CID71501370
Molecular FormulaC37H26Cl2F3N3O3S
Molecular Weight720.60 g/mol
Exact Mass719.10
IUPAC Name2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione
SMILESO=C(c1ccc(Cl)cc1)c1c(N2C(=O)c3ccccc3C2=O)sc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C37H26Cl2F3N3O3S/c38-24-13-9-22(10-14-24)32(46)31-28(21-43-17-19-44(20-18-43)30-8-4-3-7-29(30)37(40,41)42)33(23-11-15-25(39)16-12-23)49-36(31)45-34(47)26-5-1-2-6-27(26)35(45)48/h1-16H,17-21H2
InChIKeyMZTZVHYKPHGCPS-UHFFFAOYSA-N
XLogP9.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.60
LogP ≤ 59.09
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

2-[3-(4-chlorobenzoyl)-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]isoindole-1,3-dione
CID 71499820
2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione
CID 57433911
4-[4-(4-chlorobenzoyl)-5-(1,3-dioxoisoindol-2-yl)-3-methylthiophen-2-yl]benzonitrile
CID 67211953
3,4-dimethyl-1-[2-oxo-3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-dione
CID 11509762
[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 142701082
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
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2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 59810985
1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 63392309
[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 122188050
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione (CID 71501370) is 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione is O=C(c1ccc(Cl)cc1)c1c(N2C(=O)c3ccccc3C2=O)sc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is MZTZVHYKPHGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26Cl2F3N3O3S/c38-24-13-9-22(10-14-24)32(46)31-28(21-43-17-19-44(20-18-43)30-8-4-3-7-29(30)37(40,41)42)33(23-11-15-25(39)16-12-23)49-36(31)45-34(47)26-5-1-2-6-27(26)35(45)48/h1-16H,17-21H2.
What are the key properties of 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione?
2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 720.60 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorobenzoyl)-5-(4-chlorophenyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 71501370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).