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

C23H15BrF4N2O3 — CID 124922252

IUPACN-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)/C(=C\c1ccc(Br)c(F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H15BrF4N2O3/c24-16-11-10-14(12-17(16)25)13-19(30-21(31)15-6-2-1-3-7-15)22(32)29-18-8-4-5-9-20(18)33-23(26,27)28/h1-13H,(H,29,32)(H,30,31)/b19-13+
InChIKeyBBHKALFZQOOSQI-CPNJWEJPSA-N
MW523.28 g/mol
LogP5.90
Rot. Bonds6

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

N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (PubChem CID 124922252) has the molecular formula C23H15BrF4N2O3 and a molecular weight of 523.28 g/mol. Its IUPAC name is N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
PubChem CID124922252
Molecular FormulaC23H15BrF4N2O3
Molecular Weight523.28 g/mol
Exact Mass522.02
IUPAC NameN-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccccc1OC(F)(F)F)/C(=C\c1ccc(Br)c(F)c1)NC(=O)c1ccccc1
InChIInChI=1S/C23H15BrF4N2O3/c24-16-11-10-14(12-17(16)25)13-19(30-21(31)15-6-2-1-3-7-15)22(32)29-18-8-4-5-9-20(18)33-23(26,27)28/h1-13H,(H,29,32)(H,30,31)/b19-13+
InChIKeyBBHKALFZQOOSQI-CPNJWEJPSA-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-[1-(4-methylphenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969774
N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 87047986
N-[1-(4-fluorophenyl)-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 4672413
3-[[(Z)-2-benzamido-3-(3,4-difluorophenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057351
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
N-[1-(4,5-dimethoxy-2-nitrophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969772
N-[(E)-3-(2-aminoanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 13185213
N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 22148573
N-[(Z)-3-(2-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5443009
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[(Z)-3-(2-bromoanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-chlorobenzamide
CID 46497618
N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969753

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (CID 124922252) is N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccccc1OC(F)(F)F)/C(=C\c1ccc(Br)c(F)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The InChIKey is BBHKALFZQOOSQI-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H15BrF4N2O3/c24-16-11-10-14(12-17(16)25)13-19(30-21(31)15-6-2-1-3-7-15)22(32)29-18-8-4-5-9-20(18)33-23(26,27)28/h1-13H,(H,29,32)(H,30,31)/b19-13+.
What are the key properties of N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(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-[(E)-1-(4-bromo-3-fluorophenyl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124922252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).