N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C21H17F3N4O3 — CID 135958471

IUPACN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C21H17F3N4O3/c1-31-18-10-13(6-7-17(18)29)12-26-28-20(30)15-4-2-3-5-16(15)27-14-8-9-25-19(11-14)21(22,23)24/h2-12,29H,1H3,(H,25,27)(H,28,30)/b26-12+
InChIKeyYJKXHHRYQLQDAS-RPPGKUMJSA-N
MW430.39 g/mol
LogP4.32
Rot. Bonds6

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

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 135958471) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID135958471
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C21H17F3N4O3/c1-31-18-10-13(6-7-17(18)29)12-26-28-20(30)15-4-2-3-5-16(15)27-14-8-9-25-19(11-14)21(22,23)24/h2-12,29H,1H3,(H,25,27)(H,28,30)/b26-12+
InChIKeyYJKXHHRYQLQDAS-RPPGKUMJSA-N
XLogP4.32
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(E)-N'-(4'-Hydroxy-3-methoxybenzylidene)isonicotinohydrazide (3g)
CID 135412163
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135642283
N'-[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 6898622
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6886551
3,4-dimethoxy-N'-[(1E)-1-(pyridin-2-yl)ethylidene]benzohydrazide
CID 9612114
N-{3-[N-(3,4-dimethoxybenzoyl)ethanehydrazonoyl]phenyl}isonicotinamide
CID 5433955
N-{2-[2-(4-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide
CID 135458945
2-ethoxy-4-[(Z)-{2-[(6-methylpyridin-3-yl)carbonyl]hydrazinylidene}methyl]phenyl 4-fluorobenzoate
CID 5497759
N'-[(E)-(3-Hydroxy-4-methoxyphenyl)methylidene]-2-phenylquinoline-4-carbohydrazide
CID 6868891
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6879034
(E)-N'-(3-hydroxy-4-methoxybenzylidene)isonicotinohydrazide
CID 9554777
N'-(4-hydroxy-3-methoxybenzylidene)isonicotinohydrazide hydrate
CID 135472547

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 135958471) is N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)ccc1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is YJKXHHRYQLQDAS-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-31-18-10-13(6-7-17(18)29)12-26-28-20(30)15-4-2-3-5-16(15)27-14-8-9-25-19(11-14)21(22,23)24/h2-12,29H,1H3,(H,25,27)(H,28,30)/b26-12+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 430.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 135958471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).