N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C20H14ClF3N4O2 — CID 135968273

IUPACN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF3N4O2/c21-13-5-6-17(29)12(9-13)11-26-28-19(30)15-3-1-2-4-16(15)27-14-7-8-25-18(10-14)20(22,23)24/h1-11,29H,(H,25,27)(H,28,30)/b26-11+
InChIKeyUGTWNAOSQWGNEE-KBKYJPHKSA-N
MW434.81 g/mol
LogP4.97
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 135968273) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID135968273
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC NameN-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESO=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C20H14ClF3N4O2/c21-13-5-6-17(29)12(9-13)11-26-28-19(30)15-3-1-2-4-16(15)27-14-7-8-25-18(10-14)20(22,23)24/h1-11,29H,(H,25,27)(H,28,30)/b26-11+
InChIKeyUGTWNAOSQWGNEE-KBKYJPHKSA-N
XLogP4.97
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 135458873
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135533081
(E)-5-chloro-N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)nicotinohydrazide
CID 136264447
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]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968269
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968272
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968275
US20200361871A1, Example 43
CID 139348143
5-chloro-2-hydroxy-N-(pyridin-4-yl)benzamide
CID 3011446
5-chloro-N-(2-chloropyridin-4-yl)-2-hydroxybenzamide
CID 17860285
US20200361871A1, Example 35.15
CID 139347733

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 135968273) is N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is O=C(N/N=C/c1cc(Cl)ccc1O)c1ccccc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is UGTWNAOSQWGNEE-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c21-13-5-6-17(29)12(9-13)11-26-28-19(30)15-3-1-2-4-16(15)27-14-7-8-25-18(10-14)20(22,23)24/h1-11,29H,(H,25,27)(H,28,30)/b26-11+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 434.81 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 135968273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).