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

C35H24F3N3O6 — CID 10168303

IUPAC(E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C35H24F3N3O6/c36-35(37,38)25-10-6-22(7-11-25)20-33(43)40-30-17-12-26(21-29(30)34(44)24-4-2-1-3-5-24)39-32(42)19-16-28-15-18-31(47-28)23-8-13-27(14-9-23)41(45)46/h1-19,21H,20H2,(H,39,42)(H,40,43)/b19-16+
InChIKeyGFRAODVKGCQETI-KNTRCKAVSA-N
MW639.59 g/mol
LogP7.94
Rot. Bonds10

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

(E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 10168303) has the molecular formula C35H24F3N3O6 and a molecular weight of 639.59 g/mol. Its IUPAC name is (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
PubChem CID10168303
Molecular FormulaC35H24F3N3O6
Molecular Weight639.59 g/mol
Exact Mass639.16
IUPAC Name(E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C35H24F3N3O6/c36-35(37,38)25-10-6-22(7-11-25)20-33(43)40-30-17-12-26(21-29(30)34(44)24-4-2-1-3-5-24)39-32(42)19-16-28-15-18-31(47-28)23-8-13-27(14-9-23)41(45)46/h1-19,21H,20H2,(H,39,42)(H,40,43)/b19-16+
InChIKeyGFRAODVKGCQETI-KNTRCKAVSA-N
XLogP7.94
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.59
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide (CID 10168303) is (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is GFRAODVKGCQETI-KNTRCKAVSA-N. The full InChI is InChI=1S/C35H24F3N3O6/c36-35(37,38)25-10-6-22(7-11-25)20-33(43)40-30-17-12-26(21-29(30)34(44)24-4-2-1-3-5-24)39-32(42)19-16-28-15-18-31(47-28)23-8-13-27(14-9-23)41(45)46/h1-19,21H,20H2,(H,39,42)(H,40,43)/b19-16+.
What are the key properties of (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 639.59 g/mol, XLogP of 7.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-benzoyl-4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 10168303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).