N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide

C21H15ClF3N3O2 — CID 2746492

IUPACN-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
SMILESN/C(=N\C(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2/c22-17-7-4-14(5-8-17)19(26)27-20(30)15-3-1-2-13(10-15)11-28-12-16(21(23,24)25)6-9-18(28)29/h1-10,12H,11H2,(H2,26,27,30)
InChIKeyNABTVZHWGNDIKB-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.11
Rot. Bonds4

About N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide

N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide (PubChem CID 2746492) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
PubChem CID2746492
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC NameN-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
SMILESN/C(=N\C(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2/c22-17-7-4-14(5-8-17)19(26)27-20(30)15-3-1-2-13(10-15)11-28-12-16(21(23,24)25)6-9-18(28)29/h1-10,12H,11H2,(H2,26,27,30)
InChIKeyNABTVZHWGNDIKB-UHFFFAOYSA-N
XLogP4.11
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The IUPAC name of N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide (CID 2746492) is N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The canonical SMILES for N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide is N/C(=N\C(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The InChIKey is NABTVZHWGNDIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-17-7-4-14(5-8-17)19(26)27-20(30)15-3-1-2-13(10-15)11-28-12-16(21(23,24)25)6-9-18(28)29/h1-10,12H,11H2,(H2,26,27,30).
What are the key properties of N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide has a molecular weight of 433.82 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-chlorophenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide is sourced from PubChem (CID 2746492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).