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

C23H20ClF3N4O4 — CID 46227868

IUPAC2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H20ClF3N4O4/c1-33-17-10-13(11-18(34-2)20(17)35-3)12-28-31-22(32)14-8-9-19(23(25,26)27)30-21(14)29-16-7-5-4-6-15(16)24/h4-12H,1-3H3,(H,29,30)(H,31,32)/b28-12+
InChIKeyMTKBEGAWFKGZKQ-KVSWJAHQSA-N
MW508.88 g/mol
LogP5.29
Rot. Bonds8

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

2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 46227868) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID46227868
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H20ClF3N4O4/c1-33-17-10-13(11-18(34-2)20(17)35-3)12-28-31-22(32)14-8-9-19(23(25,26)27)30-21(14)29-16-7-5-4-6-15(16)24/h4-12H,1-3H3,(H,29,30)(H,31,32)/b28-12+
InChIKeyMTKBEGAWFKGZKQ-KVSWJAHQSA-N
XLogP5.29
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 55.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 46227868) is 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is MTKBEGAWFKGZKQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H20ClF3N4O4/c1-33-17-10-13(11-18(34-2)20(17)35-3)12-28-31-22(32)14-8-9-19(23(25,26)27)30-21(14)29-16-7-5-4-6-15(16)24/h4-12H,1-3H3,(H,29,30)(H,31,32)/b28-12+.
What are the key properties of 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 508.88 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 46227868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).