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

C21H16ClF3N4O3 — CID 46227902

IUPAC2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1
InChIInChI=1S/C21H16ClF3N4O3/c1-32-17-7-5-13(22)10-16(17)27-19-15(6-8-18(28-19)21(23,24)25)20(31)29-26-11-12-3-2-4-14(30)9-12/h2-11,30H,1H3,(H,27,28)(H,29,31)/b26-11+
InChIKeyLFNAHGXLBSKFOS-KBKYJPHKSA-N
MW464.83 g/mol
LogP4.98
Rot. Bonds6

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

2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 46227902) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID46227902
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1
InChIInChI=1S/C21H16ClF3N4O3/c1-32-17-7-5-13(22)10-16(17)27-19-15(6-8-18(28-19)21(23,24)25)20(31)29-26-11-12-3-2-4-14(30)9-12/h2-11,30H,1H3,(H,27,28)(H,29,31)/b26-11+
InChIKeyLFNAHGXLBSKFOS-KBKYJPHKSA-N
XLogP4.98
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 46227902) is 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LFNAHGXLBSKFOS-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-32-17-7-5-13(22)10-16(17)27-19-15(6-8-18(28-19)21(23,24)25)20(31)29-26-11-12-3-2-4-14(30)9-12/h2-11,30H,1H3,(H,27,28)(H,29,31)/b26-11+.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 464.83 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46227902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).