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

C24H20F6N4O4 — CID 46227832

IUPAC6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C24H20F6N4O4/c1-36-17-9-13(10-18(37-2)20(17)38-3)12-31-34-22(35)16-7-8-19(24(28,29)30)33-21(16)32-15-6-4-5-14(11-15)23(25,26)27/h4-12H,1-3H3,(H,32,33)(H,34,35)/b31-12+
InChIKeyJJVFZMWIANKNLQ-KLPHOBTLSA-N
MW542.44 g/mol
LogP5.65
Rot. Bonds8

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

6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 46227832) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID46227832
Molecular FormulaC24H20F6N4O4
Molecular Weight542.44 g/mol
Exact Mass542.14
IUPAC Name6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIInChI=1S/C24H20F6N4O4/c1-36-17-9-13(10-18(37-2)20(17)38-3)12-31-34-22(35)16-7-8-19(24(28,29)30)33-21(16)32-15-6-4-5-14(11-15)23(25,26)27/h4-12H,1-3H3,(H,32,33)(H,34,35)/b31-12+
InChIKeyJJVFZMWIANKNLQ-KLPHOBTLSA-N
XLogP5.65
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.65
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 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 46227832) is 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC.
What is the InChIKey of 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is JJVFZMWIANKNLQ-KLPHOBTLSA-N. The full InChI is InChI=1S/C24H20F6N4O4/c1-36-17-9-13(10-18(37-2)20(17)38-3)12-31-34-22(35)16-7-8-19(24(28,29)30)33-21(16)32-15-6-4-5-14(11-15)23(25,26)27/h4-12H,1-3H3,(H,32,33)(H,34,35)/b31-12+.
What are the key properties of 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 542.44 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 46227832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).