2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H15ClF4N4O2 — CID 46227848

IUPAC2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C21H15ClF4N4O2/c1-32-17-8-4-13(22)10-16(17)28-19-15(7-9-18(29-19)21(24,25)26)20(31)30-27-11-12-2-5-14(23)6-3-12/h2-11H,1H3,(H,28,29)(H,30,31)/b27-11+
InChIKeyOKCJPEUZRNJRFU-LUOAPIJWSA-N
MW466.82 g/mol
LogP5.41
Rot. Bonds6

About 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 46227848) has the molecular formula C21H15ClF4N4O2 and a molecular weight of 466.82 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID46227848
Molecular FormulaC21H15ClF4N4O2
Molecular Weight466.82 g/mol
Exact Mass466.08
IUPAC Name2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(F)cc1
InChIInChI=1S/C21H15ClF4N4O2/c1-32-17-8-4-13(22)10-16(17)28-19-15(7-9-18(29-19)21(24,25)26)20(31)30-27-11-12-2-5-14(23)6-3-12/h2-11H,1H3,(H,28,29)(H,30,31)/b27-11+
InChIKeyOKCJPEUZRNJRFU-LUOAPIJWSA-N
XLogP5.41
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.82
LogP ≤ 55.41
H-Bond Donors ≤ 52
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-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 46227848) is 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc(F)cc1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OKCJPEUZRNJRFU-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H15ClF4N4O2/c1-32-17-8-4-13(22)10-16(17)28-19-15(7-9-18(29-19)21(24,25)26)20(31)30-27-11-12-2-5-14(23)6-3-12/h2-11H,1H3,(H,28,29)(H,30,31)/b27-11+.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 466.82 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46227848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).