[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate

C23H18F3N3O3 — CID 88910373

IUPAC[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(OC(=O)NCC)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H18F3N3O3/c1-3-28-22(31)32-17-11-7-10-16(12-17)19-13-18(23(24,25)26)20(27-2)21(30)29(19)14-15-8-5-4-6-9-15/h4-13H,3,14H2,1H3,(H,28,31)
InChIKeyCTZXRGIODBEWCQ-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.24
Rot. Bonds5

About [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate

[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate (PubChem CID 88910373) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
PubChem CID88910373
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(OC(=O)NCC)c2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C23H18F3N3O3/c1-3-28-22(31)32-17-11-7-10-16(12-17)19-13-18(23(24,25)26)20(27-2)21(30)29(19)14-15-8-5-4-6-9-15/h4-13H,3,14H2,1H3,(H,28,31)
InChIKeyCTZXRGIODBEWCQ-UHFFFAOYSA-N
XLogP5.24
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate?
The IUPAC name of [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate (CID 88910373) is [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate.
What is the SMILES notation for [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate?
The canonical SMILES for [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(OC(=O)NCC)c2)n(Cc2ccccc2)c1=O.
What is the InChIKey of [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate?
The InChIKey is CTZXRGIODBEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-3-28-22(31)32-17-11-7-10-16(12-17)19-13-18(23(24,25)26)20(27-2)21(30)29(19)14-15-8-5-4-6-9-15/h4-13H,3,14H2,1H3,(H,28,31).
What are the key properties of [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate?
[3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate has a molecular weight of 441.41 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-benzyl-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl] N-ethylcarbamate is sourced from PubChem (CID 88910373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).