3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C23H17F3N2O3 — CID 155125735

IUPAC3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccccc1O
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)17-7-4-8-18(14-17)27-22(31)16-6-3-5-15(13-16)11-12-21(30)28-19-9-1-2-10-20(19)29/h1-14,29H,(H,27,31)(H,28,30)
InChIKeyOBACSGXUXLCFES-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.32
Rot. Bonds5

About 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155125735) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID155125735
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccccc1O
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)17-7-4-8-18(14-17)27-22(31)16-6-3-5-15(13-16)11-12-21(30)28-19-9-1-2-10-20(19)29/h1-14,29H,(H,27,31)(H,28,30)
InChIKeyOBACSGXUXLCFES-UHFFFAOYSA-N
XLogP5.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125535
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167994
(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-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125539
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
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45376474
3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125711
3-[[2-[2-(prop-2-enoylamino)phenyl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 166420789

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155125735) is 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccccc1O.
What is the InChIKey of 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OBACSGXUXLCFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c24-23(25,26)17-7-4-8-18(14-17)27-22(31)16-6-3-5-15(13-16)11-12-21(30)28-19-9-1-2-10-20(19)29/h1-14,29H,(H,27,31)(H,28,30).
What are the key properties of 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 426.39 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155125735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).