3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione

C21H18F4N2O4 — CID 110586349

IUPAC3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H18F4N2O4/c1-30-11-3-10-27-19(28)17(13-6-8-14(22)9-7-13)18(20(27)29)26-15-4-2-5-16(12-15)31-21(23,24)25/h2,4-9,12,26H,3,10-11H2,1H3
InChIKeyQIWNSZJZHJEBLM-UHFFFAOYSA-N
MW438.38 g/mol
LogP3.95
Rot. Bonds8

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

3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (PubChem CID 110586349) has the molecular formula C21H18F4N2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
PubChem CID110586349
Molecular FormulaC21H18F4N2O4
Molecular Weight438.38 g/mol
Exact Mass438.12
IUPAC Name3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
SMILESCOCCCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(F)cc2)C1=O
InChIInChI=1S/C21H18F4N2O4/c1-30-11-3-10-27-19(28)17(13-6-8-14(22)9-7-13)18(20(27)29)26-15-4-2-5-16(12-15)31-21(23,24)25/h2,4-9,12,26H,3,10-11H2,1H3
InChIKeyQIWNSZJZHJEBLM-UHFFFAOYSA-N
XLogP3.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoroanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586363
3-(4-fluorophenyl)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110586310
N-[4-[2,5-dioxo-1-propyl-4-[3-(trifluoromethoxy)anilino]pyrrol-3-yl]phenyl]acetamide
CID 110596363
3-anilino-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592965
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(4-chlorophenyl)-1-(2-methylpropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110599477
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
3-(3-fluoroanilino)-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594588
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586648
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592958
3-(4-fluorophenyl)-1-(2-methylphenyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110587438
3-(5-chloro-2-methylanilino)-4-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110586368

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione (CID 110586349) is 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is COCCCN1C(=O)C(Nc2cccc(OC(F)(F)F)c2)=C(c2ccc(F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
The InChIKey is QIWNSZJZHJEBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O4/c1-30-11-3-10-27-19(28)17(13-6-8-14(22)9-7-13)18(20(27)29)26-15-4-2-5-16(12-15)31-21(23,24)25/h2,4-9,12,26H,3,10-11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione?
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione has a molecular weight of 438.38 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 110586349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).