2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

C20H15ClF3N5O2 — CID 46227849

IUPAC2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccncc1
InChIInChI=1S/C20H15ClF3N5O2/c1-31-16-4-2-13(21)10-15(16)27-18-14(3-5-17(28-18)20(22,23)24)19(30)29-26-11-12-6-8-25-9-7-12/h2-11H,1H3,(H,27,28)(H,29,30)/b26-11+
InChIKeyKIKLPLRMCWQLHP-KBKYJPHKSA-N
MW449.82 g/mol
LogP4.66
Rot. Bonds6

About 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 46227849) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID46227849
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccncc1
InChIInChI=1S/C20H15ClF3N5O2/c1-31-16-4-2-13(21)10-15(16)27-18-14(3-5-17(28-18)20(22,23)24)19(30)29-26-11-12-6-8-25-9-7-12/h2-11H,1H3,(H,27,28)(H,29,30)/b26-11+
InChIKeyKIKLPLRMCWQLHP-KBKYJPHKSA-N
XLogP4.66
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 46227849) is 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccncc1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KIKLPLRMCWQLHP-KBKYJPHKSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c1-31-16-4-2-13(21)10-15(16)27-18-14(3-5-17(28-18)20(22,23)24)19(30)29-26-11-12-6-8-25-9-7-12/h2-11H,1H3,(H,27,28)(H,29,30)/b26-11+.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 449.82 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 46227849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).