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

C21H20F3N3O — CID 59099321

IUPAC1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCC(CC)CC2)c1=O
InChIInChI=1S/C21H20F3N3O/c1-3-14-9-11-16(12-10-14)26-27-18(15-7-5-4-6-8-15)13-17(21(22,23)24)19(25-2)20(27)28/h4-8,13-14H,3,9-12H2,1H3/b26-16-
InChIKeyLWOVMMBEVVSELV-QQXSKIMKSA-N
MW387.41 g/mol
LogP5.89
Rot. Bonds3

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

1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099321) has the molecular formula C21H20F3N3O and a molecular weight of 387.41 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099321
Molecular FormulaC21H20F3N3O
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCC(CC)CC2)c1=O
InChIInChI=1S/C21H20F3N3O/c1-3-14-9-11-16(12-10-14)26-27-18(15-7-5-4-6-8-15)13-17(21(22,23)24)19(25-2)20(27)28/h4-8,13-14H,3,9-12H2,1H3/b26-16-
InChIKeyLWOVMMBEVVSELV-QQXSKIMKSA-N
XLogP5.89
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.89
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'}

Analyze 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one (CID 59099321) is 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(N=C2CCC(CC)CC2)c1=O.
What is the InChIKey of 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is LWOVMMBEVVSELV-QQXSKIMKSA-N. The full InChI is InChI=1S/C21H20F3N3O/c1-3-14-9-11-16(12-10-14)26-27-18(15-7-5-4-6-8-15)13-17(21(22,23)24)19(25-2)20(27)28/h4-8,13-14H,3,9-12H2,1H3/b26-16-.
What are the key properties of 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one?
1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 387.41 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexylidene)amino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).