3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione

C17H13F3N4O3 — CID 155192015

IUPAC3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione
SMILESC=CCN(C)c1c(Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)c(=O)c1=O
InChIInChI=1S/C17H13F3N4O3/c1-3-8-24(2)12-11(13(25)14(12)26)21-10-6-4-9(5-7-10)15-22-16(27-23-15)17(18,19)20/h3-7,21H,1,8H2,2H3
InChIKeyCEMJGVNFGBCNJB-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.72
Rot. Bonds6

About 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione

3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione (PubChem CID 155192015) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione
PubChem CID155192015
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione
SMILESC=CCN(C)c1c(Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)c(=O)c1=O
InChIInChI=1S/C17H13F3N4O3/c1-3-8-24(2)12-11(13(25)14(12)26)21-10-6-4-9(5-7-10)15-22-16(27-23-15)17(18,19)20/h3-7,21H,1,8H2,2H3
InChIKeyCEMJGVNFGBCNJB-UHFFFAOYSA-N
XLogP2.72
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoroanilino)-4-[methyl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]amino]cyclobut-3-ene-1,2-dione
CID 155191927
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1-[cyano-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-methoxy-3-methyl-1-prop-2-enylurea
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3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione (CID 155192015) is 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione is C=CCN(C)c1c(Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)c(=O)c1=O.
What is the InChIKey of 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is CEMJGVNFGBCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-3-8-24(2)12-11(13(25)14(12)26)21-10-6-4-9(5-7-10)15-22-16(27-23-15)17(18,19)20/h3-7,21H,1,8H2,2H3.
What are the key properties of 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione?
3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 378.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(prop-2-enyl)amino]-4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155192015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).