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

C22H16BrF3N2O4 — CID 91969720

IUPAC2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(C=C(NC(=O)c2ccccc2Br)C(=O)Nc2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C22H16BrF3N2O4/c1-13-6-9-16(31-13)12-19(28-20(29)17-4-2-3-5-18(17)23)21(30)27-14-7-10-15(11-8-14)32-22(24,25)26/h2-12H,1H3,(H,27,30)(H,28,29)
InChIKeyPDXDIDQVRAMOIO-UHFFFAOYSA-N
MW509.28 g/mol
LogP5.66
Rot. Bonds6

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

2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (PubChem CID 91969720) has the molecular formula C22H16BrF3N2O4 and a molecular weight of 509.28 g/mol. Its IUPAC name is 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
PubChem CID91969720
Molecular FormulaC22H16BrF3N2O4
Molecular Weight509.28 g/mol
Exact Mass508.02
IUPAC Name2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
SMILESCc1ccc(C=C(NC(=O)c2ccccc2Br)C(=O)Nc2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C22H16BrF3N2O4/c1-13-6-9-16(31-13)12-19(28-20(29)17-4-2-3-5-18(17)23)21(30)27-14-7-10-15(11-8-14)32-22(24,25)26/h2-12H,1H3,(H,27,30)(H,28,29)
InChIKeyPDXDIDQVRAMOIO-UHFFFAOYSA-N
XLogP5.66
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.28
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(Z)-3-(4-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2241478
N-[3-(4-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5236171
4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
N-[1-(5-bromo-2-fluorophenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
CID 91969753
N-[3-oxo-3-[4-(trifluoromethoxy)anilino]-1-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzamide
CID 91969719
3-methyl-N-[3-(3-methylanilino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1359320
N-[1-(5-methylfuran-2-yl)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-en-2-yl]benzamide
CID 2928877
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 2247828
5-bromo-4-methyl-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 79999376
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
N-[(Z)-3-(cyclopropylamino)-1-(5-methylfuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2176470
2-bromo-N-[(E)-1-[4-(dimethylamino)phenyl]-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 46496659

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (CID 91969720) is 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is Cc1ccc(C=C(NC(=O)c2ccccc2Br)C(=O)Nc2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
The InChIKey is PDXDIDQVRAMOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N2O4/c1-13-6-9-16(31-13)12-19(28-20(29)17-4-2-3-5-18(17)23)21(30)27-14-7-10-15(11-8-14)32-22(24,25)26/h2-12H,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?
2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 509.28 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(5-methylfuran-2-yl)-3-oxo-3-[4-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 91969720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).