N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

C23H16F3N3O2 — CID 6899901

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)17-9-10-22(31)29(13-17)14-21(30)28-27-12-20-18-7-3-1-5-15(18)11-16-6-2-4-8-19(16)20/h1-13H,14H2,(H,28,30)/b27-12+
InChIKeyNZKBPQYTWDVOCA-KKMKTNMSSA-N
MW423.39 g/mol
LogP4.32
Rot. Bonds4

About N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (PubChem CID 6899901) has the molecular formula C23H16F3N3O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
PubChem CID6899901
Molecular FormulaC23H16F3N3O2
Molecular Weight423.39 g/mol
Exact Mass423.12
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H16F3N3O2/c24-23(25,26)17-9-10-22(31)29(13-17)14-21(30)28-27-12-20-18-7-3-1-5-15(18)11-16-6-2-4-8-19(16)20/h1-13H,14H2,(H,28,30)/b27-12+
InChIKeyNZKBPQYTWDVOCA-KKMKTNMSSA-N
XLogP4.32
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide (CID 6899901) is N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
The InChIKey is NZKBPQYTWDVOCA-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H16F3N3O2/c24-23(25,26)17-9-10-22(31)29(13-17)14-21(30)28-27-12-20-18-7-3-1-5-15(18)11-16-6-2-4-8-19(16)20/h1-13H,14H2,(H,28,30)/b27-12+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide has a molecular weight of 423.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide is sourced from PubChem (CID 6899901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).