2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide

C21H14F6N4O2 — CID 45029329

IUPAC2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)nc1Nc1cccc(O)c1
InChIInChI=1S/C21H14F6N4O2/c22-20(23,24)13-4-1-3-12(9-13)11-28-31-19(33)16-7-8-17(21(25,26)27)30-18(16)29-14-5-2-6-15(32)10-14/h1-11,32H,(H,29,30)(H,31,33)/b28-11+
InChIKeyNHQAUZUQIPRKOX-IPBVOBEMSA-N
MW468.36 g/mol
LogP5.33
Rot. Bonds5

About 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide

2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 45029329) has the molecular formula C21H14F6N4O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID45029329
Molecular FormulaC21H14F6N4O2
Molecular Weight468.36 g/mol
Exact Mass468.10
IUPAC Name2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)nc1Nc1cccc(O)c1
InChIInChI=1S/C21H14F6N4O2/c22-20(23,24)13-4-1-3-12(9-13)11-28-31-19(33)16-7-8-17(21(25,26)27)30-18(16)29-14-5-2-6-15(32)10-14/h1-11,32H,(H,29,30)(H,31,33)/b28-11+
InChIKeyNHQAUZUQIPRKOX-IPBVOBEMSA-N
XLogP5.33
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide (CID 45029329) is 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)nc1Nc1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is NHQAUZUQIPRKOX-IPBVOBEMSA-N. The full InChI is InChI=1S/C21H14F6N4O2/c22-20(23,24)13-4-1-3-12(9-13)11-28-31-19(33)16-7-8-17(21(25,26)27)30-18(16)29-14-5-2-6-15(32)10-14/h1-11,32H,(H,29,30)(H,31,33)/b28-11+.
What are the key properties of 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide?
2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 468.36 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 45029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).