N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide

C23H21F3N4O4 — CID 134139172

IUPACN-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
SMILESCOc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H21F3N4O4/c1-32-17-11-15(12-18(33-2)20(17)34-3)28-21-16(9-10-19(29-21)23(24,25)26)22(31)30-27-13-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,28,29)(H,30,31)/b27-13+
InChIKeyBQKLDKJDDIUCCQ-UVHMKAGCSA-N
MW474.44 g/mol
LogP4.63
Rot. Bonds8

About N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide

N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide (PubChem CID 134139172) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
PubChem CID134139172
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC NameN-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
SMILESCOc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C23H21F3N4O4/c1-32-17-11-15(12-18(33-2)20(17)34-3)28-21-16(9-10-19(29-21)23(24,25)26)22(31)30-27-13-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,28,29)(H,30,31)/b27-13+
InChIKeyBQKLDKJDDIUCCQ-UVHMKAGCSA-N
XLogP4.63
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-(3,4,5-Trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carboxamide
CID 712044
2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 20959693
2-(5-chloro-2-methyl-anilino)-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 24882415
2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 44456614
2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227868
2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227885
(E)-3-(4-methoxyanilino)-1-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 145982706
2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 45029124
2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 45029125
N-[2-(4-fluoroanilino)-3-pyridinyl]-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724060
N-(2-anilino-3-pyridinyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 118724326

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide (CID 134139172) is N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide is COc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
The InChIKey is BQKLDKJDDIUCCQ-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-32-17-11-15(12-18(33-2)20(17)34-3)28-21-16(9-10-19(29-21)23(24,25)26)22(31)30-27-13-14-7-5-4-6-8-14/h4-13H,1-3H3,(H,28,29)(H,30,31)/b27-13+.
What are the key properties of N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 134139172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).