3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile

C20H14F3N3O3S — CID 168556916

IUPAC3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(C(F)(F)F)c2)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C20H14F3N3O3S/c21-20(22,23)13-2-1-3-14(9-13)30-17-5-4-12(11-24)8-15(17)25-16-10-18(28)26(6-7-27)19(16)29/h1-5,8-10,25,27H,6-7H2
InChIKeyGMCVYFACPXLIMR-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.39
Rot. Bonds6

About 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile

3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile (PubChem CID 168556916) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
PubChem CID168556916
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2cccc(C(F)(F)F)c2)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C20H14F3N3O3S/c21-20(22,23)13-2-1-3-14(9-13)30-17-5-4-12(11-24)8-15(17)25-16-10-18(28)26(6-7-27)19(16)29/h1-5,8-10,25,27H,6-7H2
InChIKeyGMCVYFACPXLIMR-UHFFFAOYSA-N
XLogP3.39
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-cyano-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]boronic acid
CID 168557873
3-[3-(dimethoxymethyl)-4-[3-(trifluoromethyl)phenoxy]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556886
3-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557169
3-(2-bromo-5-tert-butylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556575
1-(2-hydroxyethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 168559562
3-bromo-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-5-methylbenzonitrile
CID 168559540
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589
3-bromo-2,5-difluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzonitrile
CID 168559933
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
1-(2-hydroxyethyl)-3-[2-methoxy-4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 168560293
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile (CID 168556916) is 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2cccc(C(F)(F)F)c2)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is GMCVYFACPXLIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c21-20(22,23)13-2-1-3-14(9-13)30-17-5-4-12(11-24)8-15(17)25-16-10-18(28)26(6-7-27)19(16)29/h1-5,8-10,25,27H,6-7H2.
What are the key properties of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile?
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 433.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-[3-(trifluoromethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 168556916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).