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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099093
3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)-1-[(2,4,5-trifluorophenyl)methyl]pyridin-2-one
CID 59099149
1-[(2,4-dimethylphenyl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099316
3-isocyano-1,6-diphenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099153
buta-1,3-diene;ethane;1-ethyl-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one;yttrium
CID 160887978
1-[(E)-2-ethylbutylideneamino]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099217
1-benzyl-3-isocyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-one
CID 59099176
6-(4-bromophenyl)-1-[(2,6-dimethyl-3-pyridinyl)methyl]-3-isocyano-4-(trifluoromethyl)pyridin-2-one
CID 59726752
1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
CID 59099348
3-isocyano-1-[(E)-2-methylpropylideneamino]-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59099289
1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-isocyano-6-(3-methylphenyl)-4-(trifluoromethyl)pyridin-2-one
CID 59099435
[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
CID 88910373

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).