4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide

C21H20Cl2F3N3O2 — CID 86658522

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide
SMILESCON=C(c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)N(C)C
InChIInChI=1S/C21H20Cl2F3N3O2/c1-12-7-13(5-6-17(12)19(28-30-4)29(2)3)18-11-20(31-27-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h5-10H,11H2,1-4H3
InChIKeyGSFKLJONWRGOME-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.75
Rot. Bonds4

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide (PubChem CID 86658522) has the molecular formula C21H20Cl2F3N3O2 and a molecular weight of 474.31 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide
PubChem CID86658522
Molecular FormulaC21H20Cl2F3N3O2
Molecular Weight474.31 g/mol
Exact Mass473.09
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide
SMILESCON=C(c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)N(C)C
InChIInChI=1S/C21H20Cl2F3N3O2/c1-12-7-13(5-6-17(12)19(28-30-4)29(2)3)18-11-20(31-27-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h5-10H,11H2,1-4H3
InChIKeyGSFKLJONWRGOME-UHFFFAOYSA-N
XLogP5.75
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide (CID 86658522) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide is CON=C(c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)N(C)C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide?
The InChIKey is GSFKLJONWRGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O2/c1-12-7-13(5-6-17(12)19(28-30-4)29(2)3)18-11-20(31-27-18,21(24,25)26)14-8-15(22)10-16(23)9-14/h5-10H,11H2,1-4H3.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide has a molecular weight of 474.31 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N'-methoxy-N,N,2-trimethylbenzenecarboximidamide is sourced from PubChem (CID 86658522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).