(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

C36H27F3N2O4 — CID 10348731

IUPAC(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C(F)(F)F)cc4)o3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)21-34(43)41-31-18-15-28(22-30(31)35(44)26-5-3-2-4-6-26)40-33(42)20-17-29-16-19-32(45-29)25-11-13-27(14-12-25)36(37,38)39/h2-20,22H,21H2,1H3,(H,40,42)(H,41,43)/b20-17+
InChIKeyYTFDSYXPFSBFSA-LVZFUZTISA-N
MW608.62 g/mol
LogP8.34
Rot. Bonds9

About (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide

(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (PubChem CID 10348731) 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-[5-[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-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
PubChem CID10348731
Molecular FormulaC36H27F3N2O4
Molecular Weight608.62 g/mol
Exact Mass608.19
IUPAC Name(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C(F)(F)F)cc4)o3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)21-34(43)41-31-18-15-28(22-30(31)35(44)26-5-3-2-4-6-26)40-33(42)20-17-29-16-19-32(45-29)25-11-13-27(14-12-25)36(37,38)39/h2-20,22H,21H2,1H3,(H,40,42)(H,41,43)/b20-17+
InChIKeyYTFDSYXPFSBFSA-LVZFUZTISA-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

3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 56965231
3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinolin-4-one
CID 67609434
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 9958722
2-methyl-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 70696277
N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)propanamide
CID 2865500
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 10098117
methyl 4-[(E)-3-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-3-oxoprop-1-enyl]benzoate
CID 11421242
N-[3-Benzoyl-4-(2-p-tolyl-acetylamino)-phenyl]-3-[5-(4-bromo-phenyl)-furan-2-yl]-acrylamide
CID 10167980
(E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 10168303
N-[3-Benzoyl-4-(2-p-tolyl-acetylamino)-phenyl]-3-[5-(4-chloro-phenyl)-furan-2-yl]-acrylamide
CID 10231763
N-(3-benzoyl-4-(2-p-tolylacetamido)phenyl)-3-(5-(4-nitrophenyl)furan-2-yl)acrylamide
CID 10281864
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enamide
CID 11753237

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[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-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide (CID 10348731) is (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[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-[5-[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-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc(C(F)(F)F)cc4)o3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
The InChIKey is YTFDSYXPFSBFSA-LVZFUZTISA-N. The full InChI is InChI=1S/C36H27F3N2O4/c1-23-7-9-24(10-8-23)21-34(43)41-31-18-15-28(22-30(31)35(44)26-5-3-2-4-6-26)40-33(42)20-17-29-16-19-32(45-29)25-11-13-27(14-12-25)36(37,38)39/h2-20,22H,21H2,1H3,(H,40,42)(H,41,43)/b20-17+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-[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-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 10348731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).