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

C21H15ClF3N5O4 — CID 45028724

IUPAC2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClF3N5O4/c1-34-17-8-4-13(22)10-16(17)27-19-15(7-9-18(28-19)21(23,24)25)20(31)29-26-11-12-2-5-14(6-3-12)30(32)33/h2-11H,1H3,(H,27,28)(H,29,31)/b26-11+
InChIKeyYLUGDBWUYWDSFI-KBKYJPHKSA-N
MW493.83 g/mol
LogP5.18
Rot. Bonds7

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

2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 45028724) has the molecular formula C21H15ClF3N5O4 and a molecular weight of 493.83 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID45028724
Molecular FormulaC21H15ClF3N5O4
Molecular Weight493.83 g/mol
Exact Mass493.08
IUPAC Name2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClF3N5O4/c1-34-17-8-4-13(22)10-16(17)27-19-15(7-9-18(28-19)21(23,24)25)20(31)29-26-11-12-2-5-14(6-3-12)30(32)33/h2-11H,1H3,(H,27,28)(H,29,31)/b26-11+
InChIKeyYLUGDBWUYWDSFI-KBKYJPHKSA-N
XLogP5.18
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 45028724) is 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is YLUGDBWUYWDSFI-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H15ClF3N5O4/c1-34-17-8-4-13(22)10-16(17)27-19-15(7-9-18(28-19)21(23,24)25)20(31)29-26-11-12-2-5-14(6-3-12)30(32)33/h2-11H,1H3,(H,27,28)(H,29,31)/b26-11+.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 493.83 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 45028724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).