[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate

C20H16ClF3N2O4 — CID 4853133

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H16ClF3N2O4/c1-12(27)25-17(9-13-5-3-2-4-6-13)19(29)30-11-18(28)26-16-8-7-14(21)10-15(16)20(22,23)24/h2-10H,11H2,1H3,(H,25,27)(H,26,28)
InChIKeyNJNPENPYRDWMHC-UHFFFAOYSA-N
MW440.81 g/mol
LogP4.02
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate (PubChem CID 4853133) has the molecular formula C20H16ClF3N2O4 and a molecular weight of 440.81 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
PubChem CID4853133
Molecular FormulaC20H16ClF3N2O4
Molecular Weight440.81 g/mol
Exact Mass440.08
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H16ClF3N2O4/c1-12(27)25-17(9-13-5-3-2-4-6-13)19(29)30-11-18(28)26-16-8-7-14(21)10-15(16)20(22,23)24/h2-10H,11H2,1H3,(H,25,27)(H,26,28)
InChIKeyNJNPENPYRDWMHC-UHFFFAOYSA-N
XLogP4.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610224
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554976
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610338
[2-(benzylamino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284841
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-(3-methoxyanilino)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 2610170
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 42985238
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 31728468
2-(2,4-dichlorophenoxy)ethyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7554951

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate (CID 4853133) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate is CC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
The InChIKey is NJNPENPYRDWMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4/c1-12(27)25-17(9-13-5-3-2-4-6-13)19(29)30-11-18(28)26-16-8-7-14(21)10-15(16)20(22,23)24/h2-10H,11H2,1H3,(H,25,27)(H,26,28).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate has a molecular weight of 440.81 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 4853133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).