N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C20H13F3N4O6 — CID 3740886

IUPACN-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H13F3N4O6/c21-20(22,23)13-6-5-12(17(10-13)27(31)32)9-19(28)25-24-11-14-7-8-18(33-14)15-3-1-2-4-16(15)26(29)30/h1-8,10-11H,9H2,(H,25,28)
InChIKeyQJSSSCOBTJNFPJ-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.47
Rot. Bonds7

About N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3740886) has the molecular formula C20H13F3N4O6 and a molecular weight of 462.34 g/mol. Its IUPAC name is N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3740886
Molecular FormulaC20H13F3N4O6
Molecular Weight462.34 g/mol
Exact Mass462.08
IUPAC NameN-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C20H13F3N4O6/c21-20(22,23)13-6-5-12(17(10-13)27(31)32)9-19(28)25-24-11-14-7-8-18(33-14)15-3-1-2-4-16(15)26(29)30/h1-8,10-11H,9H2,(H,25,28)
InChIKeyQJSSSCOBTJNFPJ-UHFFFAOYSA-N
XLogP4.47
TPSA140.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3740886) is N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QJSSSCOBTJNFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O6/c21-20(22,23)13-6-5-12(17(10-13)27(31)32)9-19(28)25-24-11-14-7-8-18(33-14)15-3-1-2-4-16(15)26(29)30/h1-8,10-11H,9H2,(H,25,28).
What are the key properties of N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 462.34 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3740886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).