N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C20H13ClF3N3O3 — CID 3705958

IUPACN'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(NN=Cc1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N3O3/c21-14-5-1-3-12(9-14)17-8-7-16(30-17)11-25-27-19(29)18(28)26-15-6-2-4-13(10-15)20(22,23)24/h1-11H,(H,26,28)(H,27,29)
InChIKeyPKVHCPKKAGLMHB-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.71
Rot. Bonds4

About N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 3705958) has the molecular formula C20H13ClF3N3O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID3705958
Molecular FormulaC20H13ClF3N3O3
Molecular Weight435.79 g/mol
Exact Mass435.06
IUPAC NameN'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(NN=Cc1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13ClF3N3O3/c21-14-5-1-3-12(9-14)17-8-7-16(30-17)11-25-27-19(29)18(28)26-15-6-2-4-13(10-15)20(22,23)24/h1-11H,(H,26,28)(H,27,29)
InChIKeyPKVHCPKKAGLMHB-UHFFFAOYSA-N
XLogP4.71
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-methylfuran-2-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 4048886
N'-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 94837463
N'-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
CID 94837531
N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 7738333
N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 26074510
N'-[(E)-[5-[[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 99653063
N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 3825733
N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 1421236
4-bromo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 3603946
4-bromo-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 40822435
ethyl N-[(Z)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]carbamate
CID 6265172
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1120866

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 3705958) is N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is O=C(NN=Cc1ccc(-c2cccc(Cl)c2)o1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is PKVHCPKKAGLMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3/c21-14-5-1-3-12(9-14)17-8-7-16(30-17)11-25-27-19(29)18(28)26-15-6-2-4-13(10-15)20(22,23)24/h1-11H,(H,26,28)(H,27,29).
What are the key properties of N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 435.79 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 3705958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).