3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C28H20F3N3O2 — CID 155125535

IUPAC3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccccc1-c1ccccn1
InChIInChI=1S/C28H20F3N3O2/c29-28(30,31)21-9-6-10-22(18-21)33-27(36)20-8-5-7-19(17-20)14-15-26(35)34-25-13-2-1-11-23(25)24-12-3-4-16-32-24/h1-18H,(H,33,36)(H,34,35)
InChIKeyFGJTZNIDHXCFDR-UHFFFAOYSA-N
MW487.48 g/mol
LogP6.67
Rot. Bonds6

About 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155125535) has the molecular formula C28H20F3N3O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155125535
Molecular FormulaC28H20F3N3O2
Molecular Weight487.48 g/mol
Exact Mass487.15
IUPAC Name3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccccc1-c1ccccn1
InChIInChI=1S/C28H20F3N3O2/c29-28(30,31)21-9-6-10-22(18-21)33-27(36)20-8-5-7-19(17-20)14-15-26(35)34-25-13-2-1-11-23(25)24-12-3-4-16-32-24/h1-18H,(H,33,36)(H,34,35)
InChIKeyFGJTZNIDHXCFDR-UHFFFAOYSA-N
XLogP6.67
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735
3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125539
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
N-(3-methylphenyl)-3-[(E)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzamide
CID 159458220
3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125711
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
N-(2-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 874967
3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587779
3-[(E)-3-[(5-chloropyridin-1-ium-2-yl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide;methanesulfonate
CID 155125685
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-(3-pyridin-2-ylpropanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 60601250

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155125535) is 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccccc1-c1ccccn1.
What is the InChIKey of 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FGJTZNIDHXCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O2/c29-28(30,31)21-9-6-10-22(18-21)33-27(36)20-8-5-7-19(17-20)14-15-26(35)34-25-13-2-1-11-23(25)24-12-3-4-16-32-24/h1-18H,(H,33,36)(H,34,35).
What are the key properties of 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 487.48 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155125535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).