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

C21H17F3N4O3 — CID 135968234

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H17F3N4O3/c1-31-17-8-4-5-13(19(17)29)12-26-28-20(30)15-6-2-3-7-16(15)27-14-9-10-25-18(11-14)21(22,23)24/h2-12,29H,1H3,(H,25,27)(H,28,30)/b26-12+
InChIKeyTWOGBXFKOOVUMV-RPPGKUMJSA-N
MW430.39 g/mol
LogP4.32
Rot. Bonds6

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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 135968234) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID135968234
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H17F3N4O3/c1-31-17-8-4-5-13(19(17)29)12-26-28-20(30)15-6-2-3-7-16(15)27-14-9-10-25-18(11-14)21(22,23)24/h2-12,29H,1H3,(H,25,27)(H,28,30)/b26-12+
InChIKeyTWOGBXFKOOVUMV-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_A(479)', '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

N'-(3-Ethoxy-2-hydroxybenzylidene)nicotinohydrazide
CID 135533166
(E)-N'-(2-hydroxy-3-methoxybenzylidene)isonicotinohydrazide
CID 135439994
N'-[(E)-(3-hydroxy-4-methoxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 6898622
o-Vanillin-isonicotinoyl hydrazone
CID 234265
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-2-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6886551
2-ethoxy-4-[(Z)-{2-[(6-methylpyridin-3-yl)carbonyl]hydrazinylidene}methyl]phenyl 4-fluorobenzoate
CID 5497759
3,4-dimethoxy-N-(2-{[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]carbonyl}phenyl)benzamide
CID 6879034
N'-[(1E)-(2-hydroxy-3-methoxyphenyl)methylene]-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide
CID 135516997
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(1H-pyrrol-1-yl)benzohydrazide
CID 135640944
N'~2~,N'~6~-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]pyridine-2,6-dicarbohydrazide
CID 135650499
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-2-ylquinoline-4-carboxamide
CID 135666039
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968233

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 135968234) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is COc1cccc(/C=N/NC(=O)c2ccccc2Nc2ccnc(C(F)(F)F)c2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is TWOGBXFKOOVUMV-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c1-31-17-8-4-5-13(19(17)29)12-26-28-20(30)15-6-2-3-7-16(15)27-14-9-10-25-18(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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-[(E)-(2-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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 135968234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).