ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

C20H16F3N3O3 — CID 53308107

IUPACethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C20H16F3N3O3/c1-2-29-20(28)24-13-5-3-4-12(8-13)9-17-18(27)6-7-26(25-17)14-10-15(21)19(23)16(22)11-14/h3-8,10-11H,2,9H2,1H3,(H,24,28)
InChIKeyGMWCOXVIHHJZEG-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.81
Rot. Bonds5

About ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate

ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53308107) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53308107
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Nameethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1
InChIInChI=1S/C20H16F3N3O3/c1-2-29-20(28)24-13-5-3-4-12(8-13)9-17-18(27)6-7-26(25-17)14-10-15(21)19(23)16(22)11-14/h3-8,10-11H,2,9H2,1H3,(H,24,28)
InChIKeyGMWCOXVIHHJZEG-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate (CID 53308107) is ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cc2nn(-c3cc(F)c(F)c(F)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is GMWCOXVIHHJZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-2-29-20(28)24-13-5-3-4-12(8-13)9-17-18(27)6-7-26(25-17)14-10-15(21)19(23)16(22)11-14/h3-8,10-11H,2,9H2,1H3,(H,24,28).
What are the key properties of ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 403.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53308107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).