3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one

C20H10F6N2O — CID 59099105

IUPAC3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2cc(F)cc(F)c2F)c1=O
InChIInChI=1S/C20H10F6N2O/c1-27-18-14(20(24,25)26)9-16(11-5-3-2-4-6-11)28(19(18)29)10-12-7-13(21)8-15(22)17(12)23/h2-9H,10H2
InChIKeyZFAATBIPHINGHL-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.55
Rot. Bonds3

About 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one

3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one (PubChem CID 59099105) has the molecular formula C20H10F6N2O and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
PubChem CID59099105
Molecular FormulaC20H10F6N2O
Molecular Weight408.30 g/mol
Exact Mass408.07
IUPAC Name3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2cc(F)cc(F)c2F)c1=O
InChIInChI=1S/C20H10F6N2O/c1-27-18-14(20(24,25)26)9-16(11-5-3-2-4-6-11)28(19(18)29)10-12-7-13(21)8-15(22)17(12)23/h2-9H,10H2
InChIKeyZFAATBIPHINGHL-UHFFFAOYSA-N
XLogP5.55
TPSA26.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]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 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one?
The IUPAC name of 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one (CID 59099105) is 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one.
What is the SMILES notation for 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one?
The canonical SMILES for 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2ccccc2)n(Cc2cc(F)cc(F)c2F)c1=O.
What is the InChIKey of 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one?
The InChIKey is ZFAATBIPHINGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N2O/c1-27-18-14(20(24,25)26)9-16(11-5-3-2-4-6-11)28(19(18)29)10-12-7-13(21)8-15(22)17(12)23/h2-9H,10H2.
What are the key properties of 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one?
3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one has a molecular weight of 408.30 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-phenyl-4-(trifluoromethyl)-1-[(2,3,5-trifluorophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 59099105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).