2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

C22H18ClF3N4O3 — CID 135958444

IUPAC2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2C)ccc1O
InChIInChI=1S/C22H18ClF3N4O3/c1-12-9-14(23)4-6-16(12)28-20-15(5-8-19(29-20)22(24,25)26)21(32)30-27-11-13-3-7-17(31)18(10-13)33-2/h3-11,31H,1-2H3,(H,28,29)(H,30,32)/b27-11+
InChIKeyRYBYWMARVVPATD-LUOAPIJWSA-N
MW478.86 g/mol
LogP5.28
Rot. Bonds6

About 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide

2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 135958444) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID135958444
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2C)ccc1O
InChIInChI=1S/C22H18ClF3N4O3/c1-12-9-14(23)4-6-16(12)28-20-15(5-8-19(29-20)22(24,25)26)21(32)30-27-11-13-3-7-17(31)18(10-13)33-2/h3-11,31H,1-2H3,(H,28,29)(H,30,32)/b27-11+
InChIKeyRYBYWMARVVPATD-LUOAPIJWSA-N
XLogP5.28
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.86
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 135958444) is 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2C)ccc1O.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RYBYWMARVVPATD-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-12-9-14(23)4-6-16(12)28-20-15(5-8-19(29-20)22(24,25)26)21(32)30-27-11-13-3-7-17(31)18(10-13)33-2/h3-11,31H,1-2H3,(H,28,29)(H,30,32)/b27-11+.
What are the key properties of 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 135958444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).