(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide

C21H16ClF3N2O3 — CID 24684310

IUPAC(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H16ClF3N2O3/c22-17-7-3-13(11-16(17)21(23,24)25)4-8-18(28)26-15-5-1-14(2-6-15)12-27-19(29)9-10-20(27)30/h1-8,11H,9-10,12H2,(H,26,28)/b8-4+
InChIKeyHUGWNRIESWUAHM-XBXARRHUSA-N
MW436.82 g/mol
LogP4.66
Rot. Bonds5

About (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 24684310) has the molecular formula C21H16ClF3N2O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID24684310
Molecular FormulaC21H16ClF3N2O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H16ClF3N2O3/c22-17-7-3-13(11-16(17)21(23,24)25)4-8-18(28)26-15-5-1-14(2-6-15)12-27-19(29)9-10-20(27)30/h1-8,11H,9-10,12H2,(H,26,28)/b8-4+
InChIKeyHUGWNRIESWUAHM-XBXARRHUSA-N
XLogP4.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide
CID 75925533
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-ethylsulfonylphenyl)prop-2-enamide
CID 46693652
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46807397
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]prop-2-enamide
CID 136696067
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684308
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide
CID 30804626
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide (CID 24684310) is (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is HUGWNRIESWUAHM-XBXARRHUSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3/c22-17-7-3-13(11-16(17)21(23,24)25)4-8-18(28)26-15-5-1-14(2-6-15)12-27-19(29)9-10-20(27)30/h1-8,11H,9-10,12H2,(H,26,28)/b8-4+.
What are the key properties of (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide?
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 436.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 24684310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).