1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16F3N3OS — CID 59098973

IUPAC1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CCCC/C1=N\n1c(-c2cccs2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C18H16F3N3OS/c1-11-5-2-3-6-14(11)23-24-15(16-7-4-8-26-16)9-13(18(19,20)21)12(10-22)17(24)25/h4,7-9,11H,2-3,5-6H2,1H3/b23-14+
InChIKeyKHDVDSWNYVUOIT-OEAKJJBVSA-N
MW379.41 g/mol
LogP4.88
Rot. Bonds2

About 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59098973) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59098973
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1CCCC/C1=N\n1c(-c2cccs2)cc(C(F)(F)F)c(C#N)c1=O
InChIInChI=1S/C18H16F3N3OS/c1-11-5-2-3-6-14(11)23-24-15(16-7-4-8-26-16)9-13(18(19,20)21)12(10-22)17(24)25/h4,7-9,11H,2-3,5-6H2,1H3/b23-14+
InChIKeyKHDVDSWNYVUOIT-OEAKJJBVSA-N
XLogP4.88
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-(2-methylcyclopentylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59098997
1-[(E)-benzylideneamino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099018
1-[(4-Ethylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099025
1-(Cyclopentylideneamino)-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099051
2-oxo-1-[(E)-1-phenylethylideneamino]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099080
1-(Cyclohexylideneamino)-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 59099164
1-[(4-Tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099165
1-[(Z)-(3-methylcyclopentylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099278
1-[(4-Methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 59099354
1-[(2-Methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339114
1-[(3-Methylcyclopentylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339573
1-[(E)-(2-methylsulfanylcyclohexylidene)amino]-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340126

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59098973) is 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CC1CCCC/C1=N\n1c(-c2cccs2)cc(C(F)(F)F)c(C#N)c1=O.
What is the InChIKey of 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KHDVDSWNYVUOIT-OEAKJJBVSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-11-5-2-3-6-14(11)23-24-15(16-7-4-8-26-16)9-13(18(19,20)21)12(10-22)17(24)25/h4,7-9,11H,2-3,5-6H2,1H3/b23-14+.
What are the key properties of 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 379.41 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-methylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59098973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).