N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide

C17H14FN3O3 — CID 91650954

IUPACN-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide
SMILESCN(OCc1ccccc1)C(=O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C17H14FN3O3/c1-21(24-11-12-5-3-2-4-6-12)17(23)16(22)20-15-8-7-14(18)9-13(15)10-19/h2-9H,11H2,1H3,(H,20,22)
InChIKeyKVJLDWTXZGNUSL-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.23
Rot. Bonds4

About N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide

N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide (PubChem CID 91650954) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide.

Molecular Properties

Compound NameN-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide
PubChem CID91650954
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC NameN-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide
SMILESCN(OCc1ccccc1)C(=O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C17H14FN3O3/c1-21(24-11-12-5-3-2-4-6-12)17(23)16(22)20-15-8-7-14(18)9-13(15)10-19/h2-9H,11H2,1H3,(H,20,22)
InChIKeyKVJLDWTXZGNUSL-UHFFFAOYSA-N
XLogP2.23
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide?
The IUPAC name of N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide (CID 91650954) is N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide.
What is the SMILES notation for N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide?
The canonical SMILES for N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide is CN(OCc1ccccc1)C(=O)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide?
The InChIKey is KVJLDWTXZGNUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-21(24-11-12-5-3-2-4-6-12)17(23)16(22)20-15-8-7-14(18)9-13(15)10-19/h2-9H,11H2,1H3,(H,20,22).
What are the key properties of N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide?
N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide has a molecular weight of 327.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide is sourced from PubChem (CID 91650954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).