N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H18F6N2O2 — CID 74268753

IUPACN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O2/c1-2-10-29(12-17(30)28-16-8-7-15(22)19(23)20(16)24)18(31)9-6-13-4-3-5-14(11-13)21(25,26)27/h3-9,11H,2,10,12H2,1H3,(H,28,30)
InChIKeyNTFVZQUTZBMVSR-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.01
Rot. Bonds7

About N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 74268753) has the molecular formula C21H18F6N2O2 and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID74268753
Molecular FormulaC21H18F6N2O2
Molecular Weight444.38 g/mol
Exact Mass444.13
IUPAC NameN-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C=Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F6N2O2/c1-2-10-29(12-17(30)28-16-8-7-15(22)19(23)20(16)24)18(31)9-6-13-4-3-5-14(11-13)21(25,26)27/h3-9,11H,2,10,12H2,1H3,(H,28,30)
InChIKeyNTFVZQUTZBMVSR-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylprop-2-enamide
CID 26730638
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]prop-1-enyl]benzamide
CID 46558352
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 34169666
(E)-3-[3-(trifluoromethyl)phenyl]-N,N-di(undecyl)prop-2-enamide
CID 5353243
3-acetamido-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 27773105
2-(2-chloro-6-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylacetamide
CID 24677447
2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 41304136
(E)-N-[2-(2,4-dichloroanilino)-2-oxoethyl]-N-propyl-3-pyridin-4-ylprop-2-enamide
CID 60553668
2-[[2-(3-acetamidoanilino)-2-oxoethyl]-propylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 78787968
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylpyrrolidine-3-carboxamide
CID 119682443
(E)-N-decyl-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5353236
3,4-dimethyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 112790057

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 74268753) is N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C=Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is NTFVZQUTZBMVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O2/c1-2-10-29(12-17(30)28-16-8-7-15(22)19(23)20(16)24)18(31)9-6-13-4-3-5-14(11-13)21(25,26)27/h3-9,11H,2,10,12H2,1H3,(H,28,30).
What are the key properties of N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 444.38 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 74268753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).