2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

C21H16ClF3N4O2 — CID 45028831

IUPAC2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1
InChIInChI=1S/C21H16ClF3N4O2/c1-12-9-14(22)5-7-17(12)27-19-16(6-8-18(28-19)21(23,24)25)20(31)29-26-11-13-3-2-4-15(30)10-13/h2-11,30H,1H3,(H,27,28)(H,29,31)/b26-11+
InChIKeyLSHSVKJOTAEYAP-KBKYJPHKSA-N
MW448.83 g/mol
LogP5.28
Rot. Bonds5

About 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 45028831) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID45028831
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1
InChIInChI=1S/C21H16ClF3N4O2/c1-12-9-14(22)5-7-17(12)27-19-16(6-8-18(28-19)21(23,24)25)20(31)29-26-11-13-3-2-4-15(30)10-13/h2-11,30H,1H3,(H,27,28)(H,29,31)/b26-11+
InChIKeyLSHSVKJOTAEYAP-KBKYJPHKSA-N
XLogP5.28
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.28
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-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 45028831) is 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(Cl)ccc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LSHSVKJOTAEYAP-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c1-12-9-14(22)5-7-17(12)27-19-16(6-8-18(28-19)21(23,24)25)20(31)29-26-11-13-3-2-4-15(30)10-13/h2-11,30H,1H3,(H,27,28)(H,29,31)/b26-11+.
What are the key properties of 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 448.83 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45028831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).