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

C20H17F3N2O4 — CID 110558383

IUPAC3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCN(CCO)C1=C(c2ccccc2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H17F3N2O4/c1-24(11-12-26)17-16(13-5-3-2-4-6-13)18(27)25(19(17)28)14-7-9-15(10-8-14)29-20(21,22)23/h2-10,26H,11-12H2,1H3
InChIKeyBZYWNPQZWWNKPC-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.79
Rot. Bonds6

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

3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110558383) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110558383
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCN(CCO)C1=C(c2ccccc2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H17F3N2O4/c1-24(11-12-26)17-16(13-5-3-2-4-6-13)18(27)25(19(17)28)14-7-9-15(10-8-14)29-20(21,22)23/h2-10,26H,11-12H2,1H3
InChIKeyBZYWNPQZWWNKPC-UHFFFAOYSA-N
XLogP2.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.79
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-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542908
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110562060
3-[2-hydroxyethyl(methyl)amino]-4-thiophen-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551974
1-[4-(dimethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110555753
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
1-(3,5-dimethoxyphenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110542939
3-[2-hydroxyethyl(methyl)amino]-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561417
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562093
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561457
4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110551877

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110558383) is 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is CN(CCO)C1=C(c2ccccc2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is BZYWNPQZWWNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-24(11-12-26)17-16(13-5-3-2-4-6-13)18(27)25(19(17)28)14-7-9-15(10-8-14)29-20(21,22)23/h2-10,26H,11-12H2,1H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 406.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-4-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110558383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).