3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C20H18F3N3O — CID 72516541

IUPAC3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCC(C)C2)c1=O
InChIInChI=1S/C20H18F3N3O/c1-13-7-6-10-15(11-13)25-26-17(14-8-4-3-5-9-14)12-16(20(21,22)23)18(24-2)19(26)27/h3-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyYAQKXAOWURVQCQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.50
Rot. Bonds2

About 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one

3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 72516541) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID72516541
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCC(C)C2)c1=O
InChIInChI=1S/C20H18F3N3O/c1-13-7-6-10-15(11-13)25-26-17(14-8-4-3-5-9-14)12-16(20(21,22)23)18(24-2)19(26)27/h3-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyYAQKXAOWURVQCQ-UHFFFAOYSA-N
XLogP5.50
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 72516541) is 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCC(C)C2)c1=O.
What is the InChIKey of 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is YAQKXAOWURVQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-13-7-6-10-15(11-13)25-26-17(14-8-4-3-5-9-14)12-16(20(21,22)23)18(24-2)19(26)27/h3-5,8-9,12-13H,6-7,10-11H2,1H3.
What are the key properties of 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 373.38 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1-[(3-methylcyclohexylidene)amino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 72516541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).