N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C20H15F3N4O3 — CID 135968269

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1cccc(Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)18-9-15(6-7-24-18)26-14-3-1-2-12(8-14)19(30)27-25-11-13-4-5-16(28)10-17(13)29/h1-11,28-29H,(H,24,26)(H,27,30)/b25-11+
InChIKeyQKXGFHVVMOJLKW-OPEKNORGSA-N
MW416.36 g/mol
LogP4.02
Rot. Bonds5

About N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 135968269) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID135968269
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESO=C(N/N=C/c1ccc(O)cc1O)c1cccc(Nc2ccnc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)18-9-15(6-7-24-18)26-14-3-1-2-12(8-14)19(30)27-25-11-13-4-5-16(28)10-17(13)29/h1-11,28-29H,(H,24,26)(H,27,30)/b25-11+
InChIKeyQKXGFHVVMOJLKW-OPEKNORGSA-N
XLogP4.02
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Isonicotinic acid (2,4-dihydroxy-benzylidene)-hydrazide
CID 135400282
Nsc51353
CID 242591
(E)-N'-(2,4-dihydroxybenzylidene)nicotinohydrazide
CID 135488764
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 243847
N'-[1-(2,4-dihydroxyphenyl)ethylidene]isonicotinohydrazide
CID 135408621
N'-[(1E)-1-(2,4-dihydroxyphenyl)ethylidene]-2-(pyridin-3-yl)quinoline-4-carbohydrazide
CID 135521467
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968233
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 135968237
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968271
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968272
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968273
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968274

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 135968269) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is O=C(N/N=C/c1ccc(O)cc1O)c1cccc(Nc2ccnc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is QKXGFHVVMOJLKW-OPEKNORGSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)18-9-15(6-7-24-18)26-14-3-1-2-12(8-14)19(30)27-25-11-13-4-5-16(28)10-17(13)29/h1-11,28-29H,(H,24,26)(H,27,30)/b25-11+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 416.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 135968269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).