1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one

C23H17F3N2O3 — CID 59099348

IUPAC1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(OCC(C)=O)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H17F3N2O3/c1-15(29)14-31-18-10-6-9-17(11-18)20-12-19(23(24,25)26)21(27-2)22(30)28(20)13-16-7-4-3-5-8-16/h3-12H,13-14H2,1H3
InChIKeyDHXOBUZHVHEHNU-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.10
Rot. Bonds6

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

1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 59099348) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
PubChem CID59099348
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(OCC(C)=O)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H17F3N2O3/c1-15(29)14-31-18-10-6-9-17(11-18)20-12-19(23(24,25)26)21(27-2)22(30)28(20)13-16-7-4-3-5-8-16/h3-12H,13-14H2,1H3
InChIKeyDHXOBUZHVHEHNU-UHFFFAOYSA-N
XLogP5.10
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

{6-(3-tert-Butoxy-phenyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10077327
4-(4-fluorobenzyloxy)-1-(3-(2-(pyrrolidin-1-yl)ethoxy)benzyl)pyridin-2(1H)-one
CID 45487330
4-(4-fluorobenzyloxy)-1-(3-(3-(pyrrolidin-1-yl)propoxy)benzyl)pyridin-2(1H)-one
CID 45487366
2-Phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-Benzyl-4-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione
CID 22520264
1-(4-Fluorophenyl)-4-[(3-methylphenoxy)acetyl]piperazine
CID 892365
2-(3-Methylphenoxy)-1-[4-(pentafluorophenyl)piperazin-1-yl]ethanone
CID 3752689
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 53574631
4-[(3-Fluorophenoxy)acetyl]-1-(3-methoxybenzyl)-2-piperazinone
CID 70740927
1-(4-Benzyl-2-ethylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 72118682
1-Benzyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyridin-2-one
CID 162540160
1-[2-Ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 9928636

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one (CID 59099348) is 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(OCC(C)=O)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is DHXOBUZHVHEHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-15(29)14-31-18-10-6-9-17(11-18)20-12-19(23(24,25)26)21(27-2)22(30)28(20)13-16-7-4-3-5-8-16/h3-12H,13-14H2,1H3.
What are the key properties of 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one?
1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 426.39 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-isocyano-6-[3-(2-oxopropoxy)phenyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59099348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).