3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione

C21H18ClF3N2O3 — CID 110599477

IUPAC3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(2)11-27-19(28)17(13-6-8-14(22)9-7-13)18(20(27)29)26-15-4-3-5-16(10-15)30-21(23,24)25/h3-10,12,26H,11H2,1-2H3
InChIKeyKNVRSQHOGRJHFG-UHFFFAOYSA-N
MW438.83 g/mol
LogP5.09
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione

3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (PubChem CID 110599477) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
PubChem CID110599477
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESCC(C)CN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H18ClF3N2O3/c1-12(2)11-27-19(28)17(13-6-8-14(22)9-7-13)18(20(27)29)26-15-4-3-5-16(10-15)30-21(23,24)25/h3-10,12,26H,11H2,1-2H3
InChIKeyKNVRSQHOGRJHFG-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.83
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-(3-methoxyanilino)-1-(2-methylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594768
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349
N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596363
3-(3,4-dimethylphenyl)-1-propan-2-yl-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110589215
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482
1-benzyl-3-(4-chlorophenyl)-4-(3-ethoxyanilino)pyrrole-2,5-dione
CID 110599210
3-(4-chlorophenyl)-4-(3-ethoxyanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110599322
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110587438
1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110586021
3-(3-fluoroanilino)-1-(2-methylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585337

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (CID 110599477) is 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is CC(C)CN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The InChIKey is KNVRSQHOGRJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-12(2)11-27-19(28)17(13-6-8-14(22)9-7-13)18(20(27)29)26-15-4-3-5-16(10-15)30-21(23,24)25/h3-10,12,26H,11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione has a molecular weight of 438.83 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110599477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).