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

C22H21ClF3N3O2 — CID 42631096

IUPAC1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2C(F)(F)F)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClF3N3O2/c23-15-4-3-5-16(12-15)28-10-8-27(9-11-28)14-29-20(30)13-18(21(29)31)17-6-1-2-7-19(17)22(24,25)26/h1-7,12,18H,8-11,13-14H2
InChIKeyIWGUNCSMJLUJKU-UHFFFAOYSA-N
MW451.88 g/mol
LogP3.98
Rot. Bonds4

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

1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 42631096) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID42631096
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2C(F)(F)F)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClF3N3O2/c23-15-4-3-5-16(12-15)28-10-8-27(9-11-28)14-29-20(30)13-18(21(29)31)17-6-1-2-7-19(17)22(24,25)26/h1-7,12,18H,8-11,13-14H2
InChIKeyIWGUNCSMJLUJKU-UHFFFAOYSA-N
XLogP3.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 42631096) is 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1CC(c2ccccc2C(F)(F)F)C(=O)N1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is IWGUNCSMJLUJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c23-15-4-3-5-16(12-15)28-10-8-27(9-11-28)14-29-20(30)13-18(21(29)31)17-6-1-2-7-19(17)22(24,25)26/h1-7,12,18H,8-11,13-14H2.
What are the key properties of 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 451.88 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42631096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).