3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

C23H18ClF3N4O2 — CID 165389592

IUPAC3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccccc1/C=N/NC(=O)c1cccc(C)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H18ClF3N4O2/c1-13-6-3-4-8-15(13)11-29-31-21(32)17-9-5-7-14(2)19(17)30-22(33)20-18(24)10-16(12-28-20)23(25,26)27/h3-12H,1-2H3,(H,30,33)(H,31,32)/b29-11+
InChIKeyYGWMUMBNOFZFKW-VPUKRXIYSA-N
MW474.87 g/mol
LogP5.39
Rot. Bonds5

About 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide

3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 165389592) has the molecular formula C23H18ClF3N4O2 and a molecular weight of 474.87 g/mol. Its IUPAC name is 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID165389592
Molecular FormulaC23H18ClF3N4O2
Molecular Weight474.87 g/mol
Exact Mass474.11
IUPAC Name3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ccccc1/C=N/NC(=O)c1cccc(C)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H18ClF3N4O2/c1-13-6-3-4-8-15(13)11-29-31-21(32)17-9-5-7-14(2)19(17)30-22(33)20-18(24)10-16(12-28-20)23(25,26)27/h3-12H,1-2H3,(H,30,33)(H,31,32)/b29-11+
InChIKeyYGWMUMBNOFZFKW-VPUKRXIYSA-N
XLogP5.39
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.87
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chloro-N-[2,4-difluoro-6-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305769
3-chloro-N-[4-chloro-2-[[(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175305750
3-chloro-N-[2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174993762
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-methylbenzamide
CID 5404066
2-methyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 4924395
1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea
CID 77108053
2-chloro-N-[(Z)-(2,6-dimethylphenyl)methylideneamino]benzamide
CID 7416956
3-chloro-N-[4-chloro-2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174991613
N-[(2-chloro-4-fluorophenyl)methylideneamino]-2-methylbenzamide
CID 4980851

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 165389592) is 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccccc1/C=N/NC(=O)c1cccc(C)c1NC(=O)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is YGWMUMBNOFZFKW-VPUKRXIYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2/c1-13-6-3-4-8-15(13)11-29-31-21(32)17-9-5-7-14(2)19(17)30-22(33)20-18(24)10-16(12-28-20)23(25,26)27/h3-12H,1-2H3,(H,30,33)(H,31,32)/b29-11+.
What are the key properties of 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide?
3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 474.87 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-methyl-6-[[(E)-(2-methylphenyl)methylideneamino]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 165389592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).