1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H18F3N3OS — CID 67340126

IUPAC1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSC1CCCC/C1=N\n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C20H18F3N3OS/c1-28-18-10-6-5-9-16(18)25-26-17(13-7-3-2-4-8-13)11-15(20(21,22)23)14(12-24)19(26)27/h2-4,7-8,11,18H,5-6,9-10H2,1H3/b25-16+
InChIKeyGZTILJLAEZXGLO-PCLIKHOPSA-N
MW405.45 g/mol
LogP4.92
Rot. Bonds3

About 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67340126) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67340126
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSC1CCCC/C1=N\n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C20H18F3N3OS/c1-28-18-10-6-5-9-16(18)25-26-17(13-7-3-2-4-8-13)11-15(20(21,22)23)14(12-24)19(26)27/h2-4,7-8,11,18H,5-6,9-10H2,1H3/b25-16+
InChIKeyGZTILJLAEZXGLO-PCLIKHOPSA-N
XLogP4.92
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67340126) is 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CSC1CCCC/C1=N\n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O.
What is the InChIKey of 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is GZTILJLAEZXGLO-PCLIKHOPSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-28-18-10-6-5-9-16(18)25-26-17(13-7-3-2-4-8-13)11-15(20(21,22)23)14(12-24)19(26)27/h2-4,7-8,11,18H,5-6,9-10H2,1H3/b25-16+.
What are the key properties of 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 405.45 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67340126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).