(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

C36H27F3N2O4 — CID 11763380

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3cc(-c4ccc(C(F)(F)F)cc4)co3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)19-34(43)41-32-17-15-29(21-31(32)35(44)26-5-3-2-4-6-26)40-33(42)18-16-30-20-27(22-45-30)25-11-13-28(14-12-25)36(37,38)39/h2-18,20-22H,19H2,1H3,(H,40,42)(H,41,43)/b18-16+
InChIKeyQUXPJSHMODHNEW-FBMGVBCBSA-N
MW608.62 g/mol
LogP8.34
Rot. Bonds9

About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 11763380) has the molecular formula C36H27F3N2O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
PubChem CID11763380
Molecular FormulaC36H27F3N2O4
Molecular Weight608.62 g/mol
Exact Mass608.19
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3cc(-c4ccc(C(F)(F)F)cc4)co3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)19-34(43)41-32-17-15-29(21-31(32)35(44)26-5-3-2-4-6-26)40-33(42)18-16-30-20-27(22-45-30)25-11-13-28(14-12-25)36(37,38)39/h2-18,20-22H,19H2,1H3,(H,40,42)(H,41,43)/b18-16+
InChIKeyQUXPJSHMODHNEW-FBMGVBCBSA-N
XLogP8.34
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 58.34
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

N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 10297535
N-[2-benzoyl-4-[[2-(3-methylphenyl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11236897
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 101196855
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-(4-methylsulfonylphenyl)thiophen-2-yl]prop-2-enamide
CID 11467815
N-[2-benzoyl-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11214428
(E)-N-[3-benzoyl-4-[[2-(4-bromophenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10211664
N-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-2-oxoethyl]heptadecanamide
CID 10283110
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
CID 10166062
(E)-N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 11227180
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623
3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide
CID 139989647
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 11763380) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3cc(-c4ccc(C(F)(F)F)cc4)co3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The InChIKey is QUXPJSHMODHNEW-FBMGVBCBSA-N. The full InChI is InChI=1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)19-34(43)41-32-17-15-29(21-31(32)35(44)26-5-3-2-4-6-26)40-33(42)18-16-30-20-27(22-45-30)25-11-13-28(14-12-25)36(37,38)39/h2-18,20-22H,19H2,1H3,(H,40,42)(H,41,43)/b18-16+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide has a molecular weight of 608.62 g/mol, XLogP of 8.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[4-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 11763380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).