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

C23H20ClF3N4O4 — CID 46227885

IUPAC2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C23H20ClF3N4O4/c1-33-17-10-13(11-18(34-2)20(17)35-3)12-28-31-22(32)16-8-9-19(23(25,26)27)30-21(16)29-15-6-4-14(24)5-7-15/h4-12H,1-3H3,(H,29,30)(H,31,32)/b28-12+
InChIKeyMKNBYEROSHNHBQ-KVSWJAHQSA-N
MW508.88 g/mol
LogP5.29
Rot. Bonds8

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

2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 46227885) has the molecular formula C23H20ClF3N4O4 and a molecular weight of 508.88 g/mol. Its IUPAC name is 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID46227885
Molecular FormulaC23H20ClF3N4O4
Molecular Weight508.88 g/mol
Exact Mass508.11
IUPAC Name2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C23H20ClF3N4O4/c1-33-17-10-13(11-18(34-2)20(17)35-3)12-28-31-22(32)16-8-9-19(23(25,26)27)30-21(16)29-15-6-4-14(24)5-7-15/h4-12H,1-3H3,(H,29,30)(H,31,32)/b28-12+
InChIKeyMKNBYEROSHNHBQ-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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Related Compounds

2-(5-chloro-2-methyl-anilino)-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 24882415
2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 44456614
2-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227868
2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227887
2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 45029124
2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 45029125
2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 135958444
N-[(E)-(4-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)-2-(3,4,5-trimethoxyanilino)pyridine-3-carboxamide
CID 137303227
1-(4-Chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]urea
CID 155513147
1-(4-Chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea
CID 155526110
1-ethyl-7-methyl-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,8-naphthyridine-3-carboxamide
CID 45278283
6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227832

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 46227885) is 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is MKNBYEROSHNHBQ-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)16-8-9-19(23(25,26)27)30-21(16)29-15-6-4-14(24)5-7-15/h4-12H,1-3H3,(H,29,30)(H,31,32)/b28-12+.
What are the key properties of 2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
2-(4-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-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 46227885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).