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

C21H17F3N4O4 — CID 135968271

IUPACN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O4/c1-32-18-5-3-12(20(31)28-26-11-13-2-4-15(29)10-17(13)30)8-16(18)27-14-6-7-25-19(9-14)21(22,23)24/h2-11,29-30H,1H3,(H,25,27)(H,28,31)/b26-11+
InChIKeyXEOTYKXIKLPAEO-KBKYJPHKSA-N
MW446.39 g/mol
LogP4.03
Rot. Bonds6

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 135968271) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID135968271
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC NameN-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C21H17F3N4O4/c1-32-18-5-3-12(20(31)28-26-11-13-2-4-15(29)10-17(13)30)8-16(18)27-14-6-7-25-19(9-14)21(22,23)24/h2-11,29-30H,1H3,(H,25,27)(H,28,31)/b26-11+
InChIKeyXEOTYKXIKLPAEO-KBKYJPHKSA-N
XLogP4.03
TPSA116.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968269
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968270
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968275
4-[[[4-Methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid
CID 155808387
[5-Chlorooxy-4-[[4-(difluoromethoxy)-2-hydroxy-3-(propylamino)benzoyl]amino]-3-pyridinyl] hypochlorite
CID 70077910
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 167450958
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 174239517
N-[[(2-hydroxy-4-methoxyphenyl)-phenylmethylidene]amino]pyridine-4-carboxamide
CID 135992490
2-Hydroxy-4-methoxybenzophenone picolinoylhydrazone
CID 136176257
4-[(2-Methoxyphenyl)methoxy]-3-(pyridine-4-carbonylamino)benzoic acid
CID 11327474
3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-pyridin-4-ylbenzamide
CID 56326969
[3-hydroxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-heptoxybenzoate
CID 177515512

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 135968271) is N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is COc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is XEOTYKXIKLPAEO-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-32-18-5-3-12(20(31)28-26-11-13-2-4-15(29)10-17(13)30)8-16(18)27-14-6-7-25-19(9-14)21(22,23)24/h2-11,29-30H,1H3,(H,25,27)(H,28,31)/b26-11+.
What are the key properties of N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 446.39 g/mol, XLogP of 4.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 135968271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).