1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

C19H16F3N3O — CID 59099238

IUPAC1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCCC2)c1=O
InChIInChI=1S/C19H16F3N3O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)25(18(17)26)24-14-10-6-3-7-11-14/h2,4-5,8-9,12H,3,6-7,10-11H2
InChIKeyPCRPBONOCPKEJU-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.25
Rot. Bonds2

About 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one

1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099238) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099238
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCCC2)c1=O
InChIInChI=1S/C19H16F3N3O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)25(18(17)26)24-14-10-6-3-7-11-14/h2,4-5,8-9,12H,3,6-7,10-11H2
InChIKeyPCRPBONOCPKEJU-UHFFFAOYSA-N
XLogP5.25
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.25
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 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099238) is 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCCCC2)c1=O.
What is the InChIKey of 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is PCRPBONOCPKEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-23-17-15(19(20,21)22)12-16(13-8-4-2-5-9-13)25(18(17)26)24-14-10-6-3-7-11-14/h2,4-5,8-9,12H,3,6-7,10-11H2.
What are the key properties of 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 359.35 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylideneamino)-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).