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

C24H22ClF3N4O5 — CID 45029125

IUPAC2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H22ClF3N4O5/c1-34-17-7-5-14(25)11-16(17)30-22-15(6-8-20(31-22)24(26,27)28)23(33)32-29-12-13-9-18(35-2)21(37-4)19(10-13)36-3/h5-12H,1-4H3,(H,30,31)(H,32,33)/b29-12+
InChIKeyLSGGFMVHIWSKLA-XKJRVUDJSA-N
MW538.91 g/mol
LogP5.30
Rot. Bonds9

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

2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 45029125) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID45029125
Molecular FormulaC24H22ClF3N4O5
Molecular Weight538.91 g/mol
Exact Mass538.12
IUPAC Name2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H22ClF3N4O5/c1-34-17-7-5-14(25)11-16(17)30-22-15(6-8-20(31-22)24(26,27)28)23(33)32-29-12-13-9-18(35-2)21(37-4)19(10-13)36-3/h5-12H,1-4H3,(H,30,31)(H,32,33)/b29-12+
InChIKeyLSGGFMVHIWSKLA-XKJRVUDJSA-N
XLogP5.30
TPSA103.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.91
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227868
2-(4-chloroanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227885
2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227887
2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-nitrophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 45028724
2-(5-chloro-2-methoxyanilino)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 45028725
2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-3-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 45028726
2-(5-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 45029124
2-(4-chloro-2-methylanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 135958444
6-(trifluoromethyl)-2-[3-(trifluoromethyl)anilino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227832
2-(5-chloro-2-methoxyanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46227848
2-(5-chloro-2-methoxyanilino)-N-[(E)-pyridin-4-ylmethylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46227849
2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 46227869

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 45029125) is 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is LSGGFMVHIWSKLA-XKJRVUDJSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c1-34-17-7-5-14(25)11-16(17)30-22-15(6-8-20(31-22)24(26,27)28)23(33)32-29-12-13-9-18(35-2)21(37-4)19(10-13)36-3/h5-12H,1-4H3,(H,30,31)(H,32,33)/b29-12+.
What are the key properties of 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 538.91 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 45029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).