3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

C25H17ClF3N3O3 — CID 4710757

IUPAC3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF3N3O3/c26-21-11-10-19(13-20(21)25(27,28)29)32-24(34)17(14-30)12-16-6-4-5-9-22(16)35-15-23(33)31-18-7-2-1-3-8-18/h1-13H,15H2,(H,31,33)(H,32,34)
InChIKeyKUGRBEFCOFWZDI-UHFFFAOYSA-N
MW499.88 g/mol
LogP5.92
Rot. Bonds7

About 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide

3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (PubChem CID 4710757) has the molecular formula C25H17ClF3N3O3 and a molecular weight of 499.88 g/mol. Its IUPAC name is 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
PubChem CID4710757
Molecular FormulaC25H17ClF3N3O3
Molecular Weight499.88 g/mol
Exact Mass499.09
IUPAC Name3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF3N3O3/c26-21-11-10-19(13-20(21)25(27,28)29)32-24(34)17(14-30)12-16-6-4-5-9-22(16)35-15-23(33)31-18-7-2-1-3-8-18/h1-13H,15H2,(H,31,33)(H,32,34)
InChIKeyKUGRBEFCOFWZDI-UHFFFAOYSA-N
XLogP5.92
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide
CID 4710808
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
2-(2-chlorophenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 19171328
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4710762
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126061312

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide (CID 4710757) is 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is N#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is KUGRBEFCOFWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O3/c26-21-11-10-19(13-20(21)25(27,28)29)32-24(34)17(14-30)12-16-6-4-5-9-22(16)35-15-23(33)31-18-7-2-1-3-8-18/h1-13H,15H2,(H,31,33)(H,32,34).
What are the key properties of 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide?
3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 499.88 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 4710757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).