N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

C23H15BrF4N2O3 — CID 91969753

IUPACN-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C(=Cc1cc(Br)ccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C23H15BrF4N2O3/c24-16-6-11-19(25)15(12-16)13-20(30-21(31)14-4-2-1-3-5-14)22(32)29-17-7-9-18(10-8-17)33-23(26,27)28/h1-13H,(H,29,32)(H,30,31)
InChIKeyHOVXOBDUNNSDEK-UHFFFAOYSA-N
MW523.28 g/mol
LogP5.90
Rot. Bonds6

About N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (PubChem CID 91969753) has the molecular formula C23H15BrF4N2O3 and a molecular weight of 523.28 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
PubChem CID91969753
Molecular FormulaC23H15BrF4N2O3
Molecular Weight523.28 g/mol
Exact Mass522.02
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)C(=Cc1cc(Br)ccc1F)NC(=O)c1ccccc1
InChIInChI=1S/C23H15BrF4N2O3/c24-16-6-11-19(25)15(12-16)13-20(30-21(31)14-4-2-1-3-5-14)22(32)29-17-7-9-18(10-8-17)33-23(26,27)28/h1-13H,(H,29,32)(H,30,31)
InChIKeyHOVXOBDUNNSDEK-UHFFFAOYSA-N
XLogP5.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.28
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
CID 91969719
N-[1-(2-fluorophenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1108518
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(5-bromo-2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057689
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 124922252
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969720
N-[(Z)-1-(5-bromo-2-fluorophenyl)-3-[3-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679625
N-[(Z)-3-(3-chloro-4-fluoroanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 46496776
N-[(Z)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2189845
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787535

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (CID 91969753) is N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)C(=Cc1cc(Br)ccc1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The InChIKey is HOVXOBDUNNSDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF4N2O3/c24-16-6-11-19(25)15(12-16)13-20(30-21(31)14-4-2-1-3-5-14)22(32)29-17-7-9-18(10-8-17)33-23(26,27)28/h1-13H,(H,29,32)(H,30,31).
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 523.28 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 91969753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).