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

C24H22ClF3N4O4 — CID 46227869

IUPAC2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2C)cc(OC)c1OC
InChIInChI=1S/C24H22ClF3N4O4/c1-13-9-15(25)5-7-17(13)30-22-16(6-8-20(31-22)24(26,27)28)23(33)32-29-12-14-10-18(34-2)21(36-4)19(11-14)35-3/h5-12H,1-4H3,(H,30,31)(H,32,33)/b29-12+
InChIKeyFCKLYVHJYTUKPE-XKJRVUDJSA-N
MW522.91 g/mol
LogP5.60
Rot. Bonds8

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

2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 46227869) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID46227869
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C(F)(F)F)nc2Nc2ccc(Cl)cc2C)cc(OC)c1OC
InChIInChI=1S/C24H22ClF3N4O4/c1-13-9-15(25)5-7-17(13)30-22-16(6-8-20(31-22)24(26,27)28)23(33)32-29-12-14-10-18(34-2)21(36-4)19(11-14)35-3/h5-12H,1-4H3,(H,30,31)(H,32,33)/b29-12+
InChIKeyFCKLYVHJYTUKPE-XKJRVUDJSA-N
XLogP5.60
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.91
LogP ≤ 55.60
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-(4-chloro-2-methylanilino)-N-[(E)-(3-hydroxyphenyl)methylideneamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 45028831
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-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-ethyl-7-methyl-4-oxo-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,8-naphthyridine-3-carboxamide
CID 45278283

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 46227869) is 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-2-methylanilino)-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)cc2C)cc(OC)c1OC.
What is the InChIKey of 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is FCKLYVHJYTUKPE-XKJRVUDJSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4/c1-13-9-15(25)5-7-17(13)30-22-16(6-8-20(31-22)24(26,27)28)23(33)32-29-12-14-10-18(34-2)21(36-4)19(11-14)35-3/h5-12H,1-4H3,(H,30,31)(H,32,33)/b29-12+.
What are the key properties of 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 522.91 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)-6-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 46227869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).