N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide

C23H21F3N4O3 — CID 135968238

IUPACN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
SMILESCCOc1cccc(/C=N/NC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O
InChIInChI=1S/C23H21F3N4O3/c1-2-33-19-5-3-4-16(22(19)32)14-28-30-21(31)12-15-6-8-17(9-7-15)29-18-10-11-27-20(13-18)23(24,25)26/h3-11,13-14,32H,2,12H2,1H3,(H,27,29)(H,30,31)/b28-14+
InChIKeyVKTCJEKRRYZLIO-CCVNUDIWSA-N
MW458.44 g/mol
LogP4.64
Rot. Bonds8

About N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide (PubChem CID 135968238) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
PubChem CID135968238
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
SMILESCCOc1cccc(/C=N/NC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O
InChIInChI=1S/C23H21F3N4O3/c1-2-33-19-5-3-4-16(22(19)32)14-28-30-21(31)12-15-6-8-17(9-7-15)29-18-10-11-27-20(13-18)23(24,25)26/h3-11,13-14,32H,2,12H2,1H3,(H,27,29)(H,30,31)/b28-14+
InChIKeyVKTCJEKRRYZLIO-CCVNUDIWSA-N
XLogP4.64
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.64
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

2-(3,4-diethoxyphenyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 25237316
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968234
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968235
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968236
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 135968237
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135968270
N'-(3-Ethoxy-4-hydroxybenzylidene)-2-(1-methyl-1H-pyrrol-2-YL)acetohydrazide
CID 135821432
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 135958471
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 9015693
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]propanamide
CID 56303875
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
CID 135451020
2-Methylisonicotinic acid (2-hydroxy-3-methoxybenzylidene)hydrazide
CID 146020487

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide (CID 135968238) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide is CCOc1cccc(/C=N/NC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide?
The InChIKey is VKTCJEKRRYZLIO-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-2-33-19-5-3-4-16(22(19)32)14-28-30-21(31)12-15-6-8-17(9-7-15)29-18-10-11-27-20(13-18)23(24,25)26/h3-11,13-14,32H,2,12H2,1H3,(H,27,29)(H,30,31)/b28-14+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide?
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide has a molecular weight of 458.44 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide is sourced from PubChem (CID 135968238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).