N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C22H17ClF3N3O4 — CID 16546519

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C22H17ClF3N3O4/c1-3-8-29-20(32)14-6-4-12(9-15(14)21(29)33)19(31)28(2)11-18(30)27-13-5-7-17(23)16(10-13)22(24,25)26/h3-7,9-10H,1,8,11H2,2H3,(H,27,30)
InChIKeyCONPFZFFFNDLPK-UHFFFAOYSA-N
MW479.84 g/mol
LogP3.85
Rot. Bonds6

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 16546519) has the molecular formula C22H17ClF3N3O4 and a molecular weight of 479.84 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID16546519
Molecular FormulaC22H17ClF3N3O4
Molecular Weight479.84 g/mol
Exact Mass479.09
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C1=O
InChIInChI=1S/C22H17ClF3N3O4/c1-3-8-29-20(32)14-6-4-12(9-15(14)21(29)33)19(31)28(2)11-18(30)27-13-5-7-17(23)16(10-13)22(24,25)26/h3-7,9-10H,1,8,11H2,2H3,(H,27,30)
InChIKeyCONPFZFFFNDLPK-UHFFFAOYSA-N
XLogP3.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-methoxy-N,4-dimethylbenzamide
CID 55413073
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzamide
CID 55605846
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propylsulfonylamino)benzamide
CID 55554652
3-bromo-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-5-fluoro-N-methylbenzamide
CID 55706960
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 112791866
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 40604160
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26620100
2-[[2-(4-acetylphenoxy)acetyl]-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 26620158
N-[2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 55347418
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyanomethyl(methyl)amino]acetamide
CID 38353746
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55771223

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 16546519) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C1=O.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is CONPFZFFFNDLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4/c1-3-8-29-20(32)14-6-4-12(9-15(14)21(29)33)19(31)28(2)11-18(30)27-13-5-7-17(23)16(10-13)22(24,25)26/h3-7,9-10H,1,8,11H2,2H3,(H,27,30).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 479.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 16546519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).