2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C18H14F3N3O5 — CID 2581407

IUPAC2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H14F3N3O5/c1-9-5-13(10(2)23(9)8-18(19,20)21)15(25)7-22-16(26)12-4-3-11(24(28)29)6-14(12)17(22)27/h3-6H,7-8H2,1-2H3
InChIKeyTZUDSOSAKFITAK-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 2581407) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID2581407
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CC(F)(F)F
InChIInChI=1S/C18H14F3N3O5/c1-9-5-13(10(2)23(9)8-18(19,20)21)15(25)7-22-16(26)12-4-3-11(24(28)29)6-14(12)17(22)27/h3-6H,7-8H2,1-2H3
InChIKeyTZUDSOSAKFITAK-UHFFFAOYSA-N
XLogP3.05
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 2581407) is 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)n1CC(F)(F)F.
What is the InChIKey of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is TZUDSOSAKFITAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-9-5-13(10(2)23(9)8-18(19,20)21)15(25)7-22-16(26)12-4-3-11(24(28)29)6-14(12)17(22)27/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 409.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 2581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).