(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

C18H14ClF3N2O2 — CID 2604167

IUPAC(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF3N2O2/c1-24(16(26)9-4-11-2-5-12(19)6-3-11)10-15(25)23-14-8-7-13(20)17(21)18(14)22/h2-9H,10H2,1H3,(H,23,25)/b9-4+
InChIKeyQVOJCTUXDHGOCJ-RUDMXATFSA-N
MW382.77 g/mol
LogP3.87
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (PubChem CID 2604167) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
PubChem CID2604167
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF3N2O2/c1-24(16(26)9-4-11-2-5-12(19)6-3-11)10-15(25)23-14-8-7-13(20)17(21)18(14)22/h2-9H,10H2,1H3,(H,23,25)/b9-4+
InChIKeyQVOJCTUXDHGOCJ-RUDMXATFSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide (CID 2604167) is (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
The InChIKey is QVOJCTUXDHGOCJ-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-24(16(26)9-4-11-2-5-12(19)6-3-11)10-15(25)23-14-8-7-13(20)17(21)18(14)22/h2-9H,10H2,1H3,(H,23,25)/b9-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide has a molecular weight of 382.77 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 2604167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).