6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H20F3N3O2 — CID 87362062

IUPAC6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)n1/N=C1/CCCCC1C
InChIInChI=1S/C21H20F3N3O2/c1-13-7-3-5-9-17(13)26-27-18(14-8-4-6-10-19(14)29-2)11-16(21(22,23)24)15(12-25)20(27)28/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b26-17-
InChIKeyBFNFVROIGGASRX-ONUIUJJFSA-N
MW403.40 g/mol
LogP4.83
Rot. Bonds3

About 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 87362062) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID87362062
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)n1/N=C1/CCCCC1C
InChIInChI=1S/C21H20F3N3O2/c1-13-7-3-5-9-17(13)26-27-18(14-8-4-6-10-19(14)29-2)11-16(21(22,23)24)15(12-25)20(27)28/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b26-17-
InChIKeyBFNFVROIGGASRX-ONUIUJJFSA-N
XLogP4.83
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.83
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 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 87362062) is 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)n1/N=C1/CCCCC1C.
What is the InChIKey of 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is BFNFVROIGGASRX-ONUIUJJFSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13-7-3-5-9-17(13)26-27-18(14-8-4-6-10-19(14)29-2)11-16(21(22,23)24)15(12-25)20(27)28/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3/b26-17-.
What are the key properties of 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-1-[(Z)-(2-methylcyclohexylidene)amino]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87362062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).