N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide

C21H14F6N4O2 — CID 45028833

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

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

N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 45028833) has the molecular formula C21H14F6N4O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID45028833
Molecular FormulaC21H14F6N4O2
Molecular Weight468.36 g/mol
Exact Mass468.10
IUPAC NameN-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cccc(O)c1)c1ccc(C(F)(F)F)nc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F6N4O2/c22-20(23,24)13-4-2-5-14(10-13)29-18-16(7-8-17(30-18)21(25,26)27)19(33)31-28-11-12-3-1-6-15(32)9-12/h1-11,32H,(H,29,30)(H,31,33)/b28-11+
InChIKeyNBRMRTGSNIWCBF-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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Related Compounds

2-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 45028831
N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 45028736
6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227832
2-(5-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46227870
2-(5-chloro-2-methoxyanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46227902
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(propylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 134138229
1-Ethyl-N'-[(E)-4-hydroxybenzylidene]-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazide
CID 135869885
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 136066007
2-(3-hydroxyanilino)-6-(trifluoromethyl)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridine-3-carboxamide
CID 45029329
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 76309602
N-[(E)-(3-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 76335006
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 136224151

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 45028833) is N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is O=C(N/N=C/c1cccc(O)c1)c1ccc(C(F)(F)F)nc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The InChIKey is NBRMRTGSNIWCBF-IPBVOBEMSA-N. The full InChI is InChI=1S/C21H14F6N4O2/c22-20(23,24)13-4-2-5-14(10-13)29-18-16(7-8-17(30-18)21(25,26)27)19(33)31-28-11-12-3-1-6-15(32)9-12/h1-11,32H,(H,29,30)(H,31,33)/b28-11+.
What are the key properties of N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]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 N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 45028833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).