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

C21H16F3N3O2 — CID 2746491

IUPACN-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
SMILESN/C(=N\C(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26,29)
InChIKeyKQPNDNOBHFEJNS-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.46
Rot. Bonds4

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

N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide (PubChem CID 2746491) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
PubChem CID2746491
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC NameN-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
SMILESN/C(=N\C(=O)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1)c1ccccc1
InChIInChI=1S/C21H16F3N3O2/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26,29)
InChIKeyKQPNDNOBHFEJNS-UHFFFAOYSA-N
XLogP3.46
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.46
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(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The IUPAC name of N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide (CID 2746491) is N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The canonical SMILES for N-[amino(phenyl)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)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
The InChIKey is KQPNDNOBHFEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c22-21(23,24)17-9-10-18(28)27(13-17)12-14-5-4-8-16(11-14)20(29)26-19(25)15-6-2-1-3-7-15/h1-11,13H,12H2,(H2,25,26,29).
What are the key properties of N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide?
N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide has a molecular weight of 399.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide is sourced from PubChem (CID 2746491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).