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

C23H20F3N5O6 — CID 134154222

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
SMILESCOc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C23H20F3N5O6/c1-35-17-10-14(11-18(36-2)20(17)37-3)28-21-16(8-9-19(29-21)23(24,25)26)22(32)30-27-12-13-4-6-15(7-5-13)31(33)34/h4-12H,1-3H3,(H,28,29)(H,30,32)/b27-12+
InChIKeyJGBBQSMCHFAFOM-KKMKTNMSSA-N
MW519.44 g/mol
LogP4.54
Rot. Bonds9

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

N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide (PubChem CID 134154222) has the molecular formula C23H20F3N5O6 and a molecular weight of 519.44 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
PubChem CID134154222
Molecular FormulaC23H20F3N5O6
Molecular Weight519.44 g/mol
Exact Mass519.14
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
SMILESCOc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C23H20F3N5O6/c1-35-17-10-14(11-18(36-2)20(17)37-3)28-21-16(8-9-19(29-21)23(24,25)26)22(32)30-27-12-13-4-6-15(7-5-13)31(33)34/h4-12H,1-3H3,(H,28,29)(H,30,32)/b27-12+
InChIKeyJGBBQSMCHFAFOM-KKMKTNMSSA-N
XLogP4.54
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227885
N-[(E)-(4-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 137303227
N-methyl-2-[[5-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)-4-pyridinyl]amino]benzamide
CID 90667118
6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227832
3-(5-ethyl-1,3,4-oxadiazol-2-yl)-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 134132706
N-[(E)-benzylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 134139172
N-(4-nitrophenyl)-5-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 90667492
6-(2-fluoroanilino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109163206
N-(2-fluorophenyl)-6-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109163246
6-(4-fluoroanilino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109163286
N-(4-fluorophenyl)-6-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 109163326
6-(3-fluoroanilino)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109164761

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide (CID 134154222) is N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide is COc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
The InChIKey is JGBBQSMCHFAFOM-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H20F3N5O6/c1-35-17-10-14(11-18(36-2)20(17)37-3)28-21-16(8-9-19(29-21)23(24,25)26)22(32)30-27-12-13-4-6-15(7-5-13)31(33)34/h4-12H,1-3H3,(H,28,29)(H,30,32)/b27-12+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide?
N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide has a molecular weight of 519.44 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide is sourced from PubChem (CID 134154222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).