3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C20H16F4N2O4 — CID 110542908

IUPAC3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCN(CCO)C1=C(c2ccc(F)cc2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16F4N2O4/c1-25(10-11-27)17-16(12-2-4-13(21)5-3-12)18(28)26(19(17)29)14-6-8-15(9-7-14)30-20(22,23)24/h2-9,27H,10-11H2,1H3
InChIKeyPXHRQOOBPYCLAX-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.93
Rot. Bonds6

About 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110542908) has the molecular formula C20H16F4N2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110542908
Molecular FormulaC20H16F4N2O4
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCN(CCO)C1=C(c2ccc(F)cc2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H16F4N2O4/c1-25(10-11-27)17-16(12-2-4-13(21)5-3-12)18(28)26(19(17)29)14-6-8-15(9-7-14)30-20(22,23)24/h2-9,27H,10-11H2,1H3
InChIKeyPXHRQOOBPYCLAX-UHFFFAOYSA-N
XLogP2.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110558383
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110542939
3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551974
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549722
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110545509
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557062
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110542908) is 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is CN(CCO)C1=C(c2ccc(F)cc2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is PXHRQOOBPYCLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O4/c1-25(10-11-27)17-16(12-2-4-13(21)5-3-12)18(28)26(19(17)29)14-6-8-15(9-7-14)30-20(22,23)24/h2-9,27H,10-11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 424.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110542908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).